Molecule

ID:68304

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClN₃
Molecular Mass
169.61152
Exact Mass
169.04067495
Charge
0
InChI
InChI=1S/C7H8ClN3/c8-6-2-1-5-7(11-6)10-4-3-9-5/h1-2,9H,3-4H2,(H,10,11)
InChIKey
CGLFWSRMJVZEGU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(n1)NCCN2
Isomeric Smiles
c12c(NCCN1)ccc(n2)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.94745666
LogD (pH = 7.4)
0.94827366
Log P
0.9482841
Molar Refractivity
48.4993
Polarizability
16.613089
Polar Surface Area
36.95
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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