Molecule

ID:87477

General Information
Structure
Molecular Formula
C₁₀H₈N₂O₂
Molecular Mass
188.18272
Exact Mass
188.05857751
Charge
0
InChI
InChI=1S/C10H8N2O2/c13-10(14)4-2-7-1-3-8-6-11-12-9(8)5-7/h1-6H,(H,11,12)(H,13,14)
InChIKey
LOOFASNXFXTGRP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc2c(c1)[nH]nc2
Isomeric Smiles
n1cc2ccc(cc2[nH]1)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
4.3488965
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.27970278
LogD (pH = 7.4)
-1.4681057
Log P
1.4591482
Molar Refractivity
53.075
Polarizability
20.499588
Polar Surface Area
65.98
Rotatable Bonds
2
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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