Molecule

ID:44595

General Information
Structure
Molecular Formula
C₆H₈ClN₃
Molecular Mass
157.60082
Exact Mass
157.04067495
Charge
0
InChI
InChI=1S/C6H8ClN3/c1-4-9-5(7)3-6(8-2)10-4/h3H,1-2H3,(H,8,9,10)
InChIKey
TVPZEVZEMNVSAS-UHFFFAOYSA-N
Canonic Smiles
CNc1cc(Cl)nc(n1)C
Isomeric Smiles
n1c(nc(cc1NC)Cl)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5766624
LogD (pH = 7.4)
1.5950587
Log P
1.5952984
Molar Refractivity
43.7201
Polarizability
15.255278
Polar Surface Area
37.81
Rotatable Bonds
1
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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