Molecule

ID:65867

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O
Molecular Mass
236.69742
Exact Mass
236.07164073
Charge
0
InChI
InChI=1S/C12H13ClN2O/c1-7(2)15-6-10(8(3)16)9-4-12(13)14-5-11(9)15/h4-7H,1-3H3
InChIKey
XWGABQGCUPGCDF-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc2c(c1)c(cn2C(C)C)C(=O)C
Isomeric Smiles
c1c2c(cnc1Cl)n(cc2C(=O)C)C(C)C
Calculated Properties
JChem
Acid pKa
15.732792
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.233258
LogD (pH = 7.4)
2.2332637
Log P
2.2332637
Molar Refractivity
65.3206
Polarizability
25.747368
Polar Surface Area
34.89
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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