Molecule

ID:33915

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃O₂
Molecular Mass
267.71146
Exact Mass
267.07745438
Charge
0
InChI
InChI=1S/C12H14ClN3O2/c1-12(2)3-8-7(9(17)4-12)6-14-11(15-8)16-10(18)5-13/h6H,3-5H2,1-2H3,(H,14,15,16,18)
InChIKey
LLIQJOJOQXMOJR-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ncc2c(n1)CC(CC2=O)(C)C
Isomeric Smiles
c12c(nc(NC(=O)CCl)nc2)CC(CC1=O)(C)C
Calculated Properties
JChem
Acid pKa
11.794672
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2724363
LogD (pH = 7.4)
1.27242
Log P
1.2724367
Molar Refractivity
69.1531
Polarizability
25.710949
Polar Surface Area
71.95
Rotatable Bonds
2
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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