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ZINC02353888,,, :Molecular Weight396.15661 [g/mol]Molecular FormulaC

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摘 要:ZINC02353888,,, :Molecular Weight396.15661 [g/mol]Molecular FormulaC15H11INO4-H-Bond Donor1H-Bond Acceptor4Rotatable Bond Count3Tautomer Count2Exact Mass395.973276MonoIsotopic Mass395.973276Topological Polar Surface Area82.4Heavy Atom Count21Formal
[Synonyms]
ZINC02353888


Properties Computed from Structure:Molecular Weight396.15661 [g/mol]Molecular FormulaC15H11INO4-H-Bond Donor1H-Bond Acceptor4Rotatable Bond Count3Tautomer Count2Exact Mass395.973276MonoIsotopic Mass395.973276Topological Polar Surface Area82.4Heavy Atom Count21Formal Charge-1Complexity432Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (Z)-2-[(2-iodobenzoyl)amino]-3-(5-methylfuran-2-yl)prop-2-enoate
Canonical SMILES: CC1=CC=C(O1)C=C(C(=O)[O-])NC(=O)C2=CC=CC=C2I
Isomeric SMILES: CC1=CC=C(O1)\C=C(\C(=O)[O-])/NC(=O)C2=CC=CC=C2I
InChI: InChI=1/C15H12INO4/c1-9-6-7-10(21-9)8-13(15(19)20)17-14(18)11-4-2-3-5-12
(11)16/h2-8H,1H3,(H,17,18)(H,19,20)/p-1/b13-8-/fC15H11INO4/h17H/q-1


Compound Info:CID: 1966570  Create Date: 2005-07-13Parent CID: 1966571
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 82 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 35874453 - External ID: 1499753
   ZINC ( 1 )
SID: 2370919 - External ID: ZINC02353888

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2370919 - External ID: ZINC02353888

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1966570Molecular Weight396.15661 [g/mol]Molecular FormulaC15H11INO4-H-Bond Donor1H-Bond Acceptor4  Links
Chemical Structure Search

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[Structure]
ZINC02353888,,,   :Molecular Weight396.15661 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight396.15661 [g/mol]
Molecular FormulaC15H11INO4-
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count3
Tautomer Count2
Exact Mass395.973276
MonoIsotopic Mass395.973276
Topological Polar Surface Area82.4
Heavy Atom Count21
Formal Charge-1
Complexity432
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (Z)-2-[(2-iodobenzoyl)amino]-3-(5-methylfuran-2-yl)prop-2-enoate
Canonical SMILES: CC1=CC=C(O1)C=C(C(=O)[O-])NC(=O)C2=CC=CC=C2I
Isomeric SMILES: CC1=CC=C(O1)\C=C(\C(=O)[O-])/NC(=O)C2=CC=CC=C2I
InChI: InChI=1/C15H12INO4/c1-9-6-7-10(21-9)8-13(15(19)20)17-14(18)11-4-2-3-5-12
(11)16/h2-8H,1H3,(H,17,18)(H,19,20)/p-1/b13-8-/fC15H11INO4/h17H/q-1

 
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