Molecule

ID:54623

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClN₃
Molecular Mass
169.61152
Exact Mass
169.04067495
Charge
0
InChI
InChI=1S/C7H8ClN3/c8-7-10-5-3-1-2-4(5)6(9)11-7/h1-3H2,(H2,9,10,11)
InChIKey
FLSZZRQYAPQBEO-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(N)c2c(n1)CCC2
Isomeric Smiles
n1c(c2c(nc1Cl)CCC2)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6039765
LogD (pH = 7.4)
1.6054007
Log P
1.6054189
Molar Refractivity
45.6922
Polarizability
16.35296
Polar Surface Area
51.8
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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