Molecule

ID:113982

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O₂
Molecular Mass
174.15614
Exact Mass
174.04292744
Charge
0
InChI
InChI=1S/C9H6N2O2/c12-9(13)7-3-5-11-8-6(7)2-1-4-10-8/h1-5H,(H,12,13)
InChIKey
OHLKQPVOQXXCDW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccnc2c1cccn2
Isomeric Smiles
c1(C(=O)O)c2c(ncc1)nccc2
Calculated Properties
JChem
Acid pKa
3.5252905
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0717378
LogD (pH = 7.4)
-2.4719276
Log P
0.8958155
Molar Refractivity
46.6514
Polarizability
17.715221
Polar Surface Area
63.08
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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