Molecule

ID:80583

General Information
Structure
Molecular Formula
C₉H₅ClN₂O
Molecular Mass
192.6018
Exact Mass
192.00904047
Charge
0
InChI
InChI=1S/C9H5ClN2O/c10-9(13)6-1-2-7-8(5-6)12-4-3-11-7/h1-5H
InChIKey
UTEQROVYZDJSOO-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1ccc2c(c1)nccn2
Isomeric Smiles
n1c2cc(ccc2ncc1)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4899774
LogD (pH = 7.4)
1.4899907
Log P
1.489991
Molar Refractivity
48.5651
Polarizability
19.799322
Polar Surface Area
42.85
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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