Molecule

ID:75533

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClN₃
Molecular Mass
169.61152
Exact Mass
169.04067495
Charge
0
InChI
InChI=1S/C7H8ClN3/c8-6-3-7(10-4-9-6)11-5-1-2-5/h3-5H,1-2H2,(H,9,10,11)
InChIKey
ZFIQMVQXKPRCGZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc(c1)NC1CC1
Isomeric Smiles
n1cnc(cc1NC1CC1)Cl
Calculated Properties
JChem
Acid pKa
19.101336
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4054384
LogD (pH = 7.4)
1.4067409
Log P
1.4067575
Molar Refractivity
46.3069
Polarizability
16.444464
Polar Surface Area
37.81
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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