Molecule

ID:48601

General Information
Structure
MolImage
Molecular Formula
C₇H₉ClN₆O
Molecular Mass
228.63896
Exact Mass
228.05263662
Charge
0
InChI
InChI=1S/C7H9ClN6O/c8-5-11-6(9)13-7(12-5)14-2-1-10-4(15)3-14/h1-3H2,(H,10,15)(H2,9,11,12,13)
InChIKey
XEVKEQDVMRJDQG-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)c1nc(N)nc(n1)Cl
Isomeric Smiles
c1(nc(nc(n1)Cl)N)N1CC(=O)NCC1
Calculated Properties
JChem
Acid pKa
12.249406
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.122348696
LogD (pH = 7.4)
0.124135785
Log P
0.12416413
Molar Refractivity
57.8757
Polarizability
19.988703
Polar Surface Area
97.03
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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