Molecule

ID:70154

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-8(12)7-3-5-4-9-2-1-6(5)10-7/h1-4,10H,(H,11,12)
InChIKey
ANFOMGVCGLRXAC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c([nH]1)ccnc2
Isomeric Smiles
[nH]1c(cc2cnccc12)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2569132
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.78176206
LogD (pH = 7.4)
-0.8406653
Log P
-0.7846149
Molar Refractivity
42.1213
Polarizability
16.976103
Polar Surface Area
65.98
Rotatable Bonds
1
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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