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Oprea1_081833,Oprea1_368738,MLS001006988,ZINC03228153,SMR000349868,T05

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摘 要:Oprea1_081833,Oprea1_368738,MLS001006988,ZINC03228153,SMR000349868,T0507-9568, (2-oxo-2-phenylethyl) pyridine-4-carboxylate,Canonical SMILES: C1=CC=C(C=C1)C(=O)COC(=O)C2=CC=NC=C2,InChI: InChI=1/C14H11NO3/c16-13(11-4-2-1-3-5-11)10-18-14(17)12-6-8-15-9
[Synonyms]
Oprea1_081833
Oprea1_368738
MLS001006988
ZINC03228153
SMR000349868
T0507-9568

[Structure]
Oprea1_081833,Oprea1_368738,MLS001006988,ZINC03228153,SMR000349868,T05

[ Properties Computed from Structure]
Molecular Weight241.24204 [g/mol]
Molecular FormulaC14H11NO3
XLogP2
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count2
Exact Mass241.073893
MonoIsotopic Mass241.073893
Topological Polar Surface Area56.3
Heavy Atom Count18
Formal Charge0
Complexity291
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: (2-oxo-2-phenylethyl) pyridine-4-carboxylate
Canonical SMILES: C1=CC=C(C=C1)C(=O)COC(=O)C2=CC=NC=C2
InChI: InChI=1/C14H11NO3/c16-13(11-4-2-1-3-5-11)10-18-14(17)12-6-8-15-9-7-12/
h1-9H,10H2

 
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