Molecule

ID:18019

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClN₃
Molecular Mass
181.62222
Exact Mass
181.04067495
Charge
0
InChI
InChI=1S/C8H8ClN3/c9-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3H,4,10H2,(H,11,12)
InChIKey
WVBPEUGZSSDGPT-UHFFFAOYSA-N
Canonic Smiles
NCc1nc2c([nH]1)ccc(c2)Cl
Isomeric Smiles
n1c([nH]c2c1cc(cc2)Cl)CN
Calculated Properties
JChem
Acid pKa
11.389484
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.4104122
LogD (pH = 7.4)
0.27647868
Log P
1.0624835
Molar Refractivity
47.5737
Polarizability
19.875652
Polar Surface Area
54.7
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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