Molecule

ID:33832

General Information
Structure
Molecular Formula
C₆H₆ClN₃
Molecular Mass
155.58494
Exact Mass
155.02502489
Charge
0
InChI
InChI=1S/C6H6ClN3/c7-6-4-9-10(5-6)3-1-2-8/h4-5H,1,3H2
InChIKey
DLPSTMNNCCEIGU-UHFFFAOYSA-N
Canonic Smiles
Clc1cn(nc1)CCC#N
Isomeric Smiles
n1n(cc(c1)Cl)CCC#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.7780809
LogD (pH = 7.4)
0.7780953
Log P
0.7780955
Molar Refractivity
49.5295
Polarizability
14.463352
Polar Surface Area
41.61
Rotatable Bonds
2
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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