Molecule

ID:41279

General Information
Structure
Molecular Formula
C₉H₆ClN₃O
Molecular Mass
207.61644
Exact Mass
207.01993951
Charge
0
InChI
InChI=1S/C9H6ClN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-6H
InChIKey
QMQRIACXYRMOBZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1nnn(c1)c1ccc(cc1)Cl
Isomeric Smiles
n1n(cc(n1)C=O)c1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6692784
LogD (pH = 7.4)
2.6692786
Log P
2.6692786
Molar Refractivity
53.7803
Polarizability
20.311352
Polar Surface Area
47.78
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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