Molecule

ID:101314

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₂
Molecular Mass
199.20536
Exact Mass
199.06332853
Charge
0
InChI
InChI=1S/C12H9NO2/c14-9-10-5-1-2-6-11(10)15-12-7-3-4-8-13-12/h1-9H
InChIKey
QCKZHTQRJYCZTD-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccccc1Oc1ccccn1
Isomeric Smiles
c1(Oc2ncccc2)c(C=O)cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5627093
LogD (pH = 7.4)
2.562819
Log P
2.5628204
Molar Refractivity
57.0394
Polarizability
21.653563
Polar Surface Area
39.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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