Molecule

ID:87498

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClN₃
Molecular Mass
157.60082
Exact Mass
157.04067495
Charge
0
InChI
InChI=1S/C6H8ClN3/c1-2-4-3-5(7)10-6(8)9-4/h3H,2H2,1H3,(H2,8,9,10)
InChIKey
GZOWPTJWHDWHPK-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(Cl)nc(n1)N
Isomeric Smiles
n1c(nc(cc1Cl)CC)N
Calculated Properties
JChem
Acid pKa
16.340755
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5427325
LogD (pH = 7.4)
1.5555574
Log P
1.5557234
Molar Refractivity
42.4532
Polarizability
15.257527
Polar Surface Area
51.8
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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