Molecule

ID:16101

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₃O
Molecular Mass
201.65338
Exact Mass
201.0668897
Charge
0
InChI
InChI=1S/C8H12ClN3O/c1-6(2)12-7(3-4-10-12)11-8(13)5-9/h3-4,6H,5H2,1-2H3,(H,11,13)
InChIKey
COMFBOSALXURDO-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccnn1C(C)C
Isomeric Smiles
c1(n(ncc1)C(C)C)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
13.1491585
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0387605
LogD (pH = 7.4)
1.0388324
Log P
1.0388341
Molar Refractivity
62.9983
Polarizability
19.355877
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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