Molecule

ID:18057

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₃O
Molecular Mass
201.65338
Exact Mass
201.0668897
Charge
0
InChI
InChI=1S/C8H12ClN3O/c1-3-12-5-7(6(2)11-12)10-8(13)4-9/h5H,3-4H2,1-2H3,(H,10,13)
InChIKey
IFCPJCYZNMTQGO-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cn(nc1C)CC
Isomeric Smiles
c1(c(nn(c1)CC)C)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
11.315025
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6641078
LogD (pH = 7.4)
0.6642851
Log P
0.6643382
Molar Refractivity
63.9177
Polarizability
19.28002
Polar Surface Area
46.92
Rotatable Bonds
3
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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