Molecule

ID:33475

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O₂
Molecular Mass
174.15614
Exact Mass
174.04292744
Charge
0
InChI
InChI=1S/C9H6N2O2/c12-5-7-1-3-8(4-2-7)9-10-6-13-11-9/h1-6H
InChIKey
KPIGPNUESQGOAO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)c1nocn1
Isomeric Smiles
n1c(noc1)c1ccc(C=O)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8268782
LogD (pH = 7.4)
1.8268782
Log P
1.8268782
Molar Refractivity
58.6692
Polarizability
17.620153
Polar Surface Area
55.99
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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