Molecule

ID:53963

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClN₃O
Molecular Mass
195.60574
Exact Mass
195.01993951
Charge
0
InChI
InChI=1S/C8H6ClN3O/c9-5-7-11-8(12-13-7)6-3-1-2-4-10-6/h1-4H,5H2
InChIKey
JMMBCYRZDCWVIB-UHFFFAOYSA-N
Canonic Smiles
ClCc1onc(n1)c1ccccn1
Isomeric Smiles
c1(c2ncccc2)noc(n1)CCl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0875058
LogD (pH = 7.4)
2.0875058
Log P
2.0875058
Molar Refractivity
58.7502
Polarizability
18.542095
Polar Surface Area
51.81
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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