Molecule

ID:88838

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃O
Molecular Mass
249.69618
Exact Mass
249.0668897
Charge
0
InChI
InChI=1S/C12H12ClN3O/c1-16-11(14-12(17)8-13)7-10(15-16)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,17)
InChIKey
WVJIBRQRQMRZHQ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cc(nn1C)c1ccccc1
Isomeric Smiles
n1c(c2ccccc2)cc(n1C)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
13.108501
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.298448
LogD (pH = 7.4)
2.2985249
Log P
2.2985268
Molar Refractivity
78.5951
Polarizability
26.541641
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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