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ZINC02117337,,, :Molecular Weight349.30387 [g/mol]Molecular FormulaC

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摘 要:ZINC02117337,,, :Molecular Weight349.30387 [g/mol]Molecular FormulaC18H14F3NO3XLogP3.8H-Bond Donor2H-Bond Acceptor7Rotatable Bond Count3Tautomer Count3Exact Mass349.092578MonoIsotopic Mass349.092578Topological Polar Surface Area58.6Heavy Atom Count
[Synonyms]
ZINC02117337


Properties Computed from Structure:Molecular Weight349.30387 [g/mol]Molecular FormulaC18H14F3NO3XLogP3.8H-Bond Donor2H-Bond Acceptor7Rotatable Bond Count3Tautomer Count3Exact Mass349.092578MonoIsotopic Mass349.092578Topological Polar Surface Area58.6Heavy Atom Count25Formal Charge0Complexity534Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 6-hydroxy-7-methyl-4-[[[2-(trifluoromethyl)phenyl]amino]methyl]chromen-
2-one
Canonical SMILES: CC1=C(C=C2C(=CC(=O)OC2=C1)CNC3=CC=CC=C3C(F)(F)F)O
InChI: InChI=1/C18H14F3NO3/c1-10-6-16-12(8-15(10)23)11(7-17(24)25-16)9-22-14-5-
3-2-4-13(14)18(19,20)21/h2-8,22-23H,9H2,1H3


Compound Info:CID: 1771957  Create Date: 2005-07-12

Similar Compounds: 39 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 31776030 - External ID: 1395855
   ZINC ( 1 )
SID: 2169301 - External ID: ZINC02117337

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID: 7612404 - External ID: 4579782
   ZINC ( 1 )
SID: 2169301 - External ID: ZINC02117337

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1771957Molecular Weight349.30387 [g/mol]Molecular FormulaC18H14F3NO3XLogP3.8H-Bond Donor2H-Bond Acceptor7  Links
Chemical Structure Search

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[Structure]
ZINC02117337,,,   :Molecular Weight349.30387 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight349.30387 [g/mol]
Molecular FormulaC18H14F3NO3
XLogP3.8
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count3
Tautomer Count3
Exact Mass349.092578
MonoIsotopic Mass349.092578
Topological Polar Surface Area58.6
Heavy Atom Count25
Formal Charge0
Complexity534
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 6-hydroxy-7-methyl-4-[[[2-(trifluoromethyl)phenyl]amino]methyl]chromen-
2-one
Canonical SMILES: CC1=C(C=C2C(=CC(=O)OC2=C1)CNC3=CC=CC=C3C(F)(F)F)O
InChI: InChI=1/C18H14F3NO3/c1-10-6-16-12(8-15(10)23)11(7-17(24)25-16)9-22-14-5-
3-2-4-13(14)18(19,20)21/h2-8,22-23H,9H2,1H3

 
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