Molecule

ID:41152

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O
Molecular Mass
172.18332
Exact Mass
172.06366289
Charge
0
InChI
InChI=1S/C10H8N2O/c13-7-9-1-3-10(4-2-9)12-6-5-11-8-12/h1-8H
InChIKey
DCICUQFMCRPKHZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)n1cncc1
Isomeric Smiles
n1(cncc1)c1ccc(C=O)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.9735747
LogD (pH = 7.4)
1.4163638
Log P
1.4489126
Molar Refractivity
60.5904
Polarizability
19.312077
Polar Surface Area
34.89
Rotatable Bonds
2
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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