Molecule

ID:44074

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃O
Molecular Mass
249.69618
Exact Mass
249.0668897
Charge
0
InChI
InChI=1S/C12H12ClN3O/c1-8-12(9(2)17)14-15-16(8)7-10-3-5-11(13)6-4-10/h3-6H,7H2,1-2H3
InChIKey
XNYJLMRHAZZUQC-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1nnn(c1C)Cc1ccc(cc1)Cl
Isomeric Smiles
c1(nnn(c1C)Cc1ccc(Cl)cc1)C(=O)C
Calculated Properties
JChem
Acid pKa
14.193426
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4918065
LogD (pH = 7.4)
2.491807
Log P
2.491807
Molar Refractivity
77.9163
Polarizability
25.012264
Polar Surface Area
47.78
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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