Molecule
ID:15528
General Information
Molecular Formula
C₉H₆N₂O₂
Molecular Mass
174.15614
Exact Mass
174.04292744
Charge
0
InChI
InChI=1S/C9H6N2O2/c12-9(13)8-4-3-6-7(11-8)2-1-5-10-6/h1-5H,(H,12,13)
InChIKey
XCFUFRWRMISKRZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(n1)cccn2
Isomeric Smiles
n1c(ccc2ncccc12)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6575022
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.55114853
LogD (pH = 7.4)
-1.9996631
Log P
1.0929486
Molar Refractivity
44.3346
Polarizability
18.378456
Polar Surface Area
63.08
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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