Molecule

ID:80145

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClN₃
Molecular Mass
181.62222
Exact Mass
181.04067495
Charge
0
InChI
InChI=1S/C8H8ClN3/c1-12-7-4-5(9)2-3-6(7)8(10)11-12/h2-4H,1H3,(H2,10,11)
InChIKey
DVNUOUTWILBEAP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)n(C)nc2N
Isomeric Smiles
n1(c2cc(ccc2c(n1)N)Cl)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7887213
LogD (pH = 7.4)
1.7895495
Log P
1.78956
Molar Refractivity
61.1078
Polarizability
19.392975
Polar Surface Area
43.84
Rotatable Bonds
0
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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