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ZINC04723669,,, :Molecular Weight387.3649 [g/mol]Molecular FormulaC2

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摘 要:ZINC04723669,,, :Molecular Weight387.3649 [g/mol]Molecular FormulaC22H15N2O5-H-Bond Donor1H-Bond Acceptor6Rotatable Bond Count5Tautomer Count2Exact Mass387.098097MonoIsotopic Mass387.098097Topological Polar Surface Area115Heavy Atom Count29Formal C
[Synonyms]
ZINC04723669


Properties Computed from Structure:Molecular Weight387.3649 [g/mol]Molecular FormulaC22H15N2O5-H-Bond Donor1H-Bond Acceptor6Rotatable Bond Count5Tautomer Count2Exact Mass387.098097MonoIsotopic Mass387.098097Topological Polar Surface Area115Heavy Atom Count29Formal Charge-1Complexity668Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 2-[5-[(Z)-2-cyano-3-[(4-methoxyphenyl)amino]-3-oxoprop-1-enyl]furan-2-
yl]benzoate
Canonical SMILES: COC1=CC=C(C=C1)NC(=O)C(=CC2=CC=C(O2)C3=CC=CC=C3C(=O)[O-])C#N
Isomeric SMILES: COC1=CC=C(C=C1)NC(=O)/C(=C\C2=CC=C(O2)C3=CC=CC=C3C(=O)[O-])/C#N
InChI: InChI=1/C22H16N2O5/c1-28-16-8-6-15(7-9-16)24-21(25)14(13-23)12-17-10-11-
20(29-17)18-4-2-3-5-19(18)22(26)27/h2-12H,1H3,(H,24,25)(H,26,
27)/p-1/b14-12-/fC22H15N2O5/h24H/q-1


Compound Info:CID: 1908014  Create Date: 2005-07-13Parent CID: 1908015
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 161 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 32762670 - External ID: 1467936
   ZINC ( 1 )
SID: 12537400 - External ID: ZINC04723669

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 12537400 - External ID: ZINC04723669

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1908014Molecular Weight387.3649 [g/mol]Molecular FormulaC22H15N2O5-H-Bond Donor1H-Bond Acceptor6  Links
Chemical Structure Search

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[Structure]
ZINC04723669,,,   :Molecular Weight387.3649 [g/mol]Molecular FormulaC2

[ Properties Computed from Structure]
Molecular Weight387.3649 [g/mol]
Molecular FormulaC22H15N2O5-
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count2
Exact Mass387.098097
MonoIsotopic Mass387.098097
Topological Polar Surface Area115
Heavy Atom Count29
Formal Charge-1
Complexity668
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: 2-[5-[(Z)-2-cyano-3-[(4-methoxyphenyl)amino]-3-oxoprop-1-enyl]furan-2-
yl]benzoate
Canonical SMILES: COC1=CC=C(C=C1)NC(=O)C(=CC2=CC=C(O2)C3=CC=CC=C3C(=O)[O-])C#N
Isomeric SMILES: COC1=CC=C(C=C1)NC(=O)/C(=C\C2=CC=C(O2)C3=CC=CC=C3C(=O)[O-])/C#N
InChI: InChI=1/C22H16N2O5/c1-28-16-8-6-15(7-9-16)24-21(25)14(13-23)12-17-10-11-
20(29-17)18-4-2-3-5-19(18)22(26)27/h2-12H,1H3,(H,24,25)(H,26,
27)/p-1/b14-12-/fC22H15N2O5/h24H/q-1

 
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