Molecule

ID:21396

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O
Molecular Mass
134.13534
Exact Mass
134.04801282
Charge
0
InChI
InChI=1S/C7H6N2O/c10-6-3-5-1-2-8-7(5)9-4-6/h1-4,10H,(H,8,9)
InChIKey
VUQZKLXKFUBWRP-UHFFFAOYSA-N
Canonic Smiles
Oc1cnc2c(c1)cc[nH]2
Isomeric Smiles
c12c(cc(cn1)O)cc[nH]2
Calculated Properties
JChem
Acid pKa
10.430922
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.8956053
LogD (pH = 7.4)
0.91753834
Log P
0.91823214
Molar Refractivity
36.9211
Polarizability
14.576174
Polar Surface Area
48.91
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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