Molecule

ID:85282

General Information
Structure
Molecular Formula
C₁₂H₁₅ClN₂O₂
Molecular Mass
254.7127
Exact Mass
254.08220541
Charge
0
InChI
InChI=1S/C12H15ClN2O2/c1-3-5-11(13)15-17-12(16)14-10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3,(H,14,16)
InChIKey
CGUYIUUHADEPNR-UHFFFAOYSA-N
Canonic Smiles
CCC/C(=N/OC(=O)Nc1cccc(c1)C)/Cl
Isomeric Smiles
N(=C(\Cl)/CCC)\OC(=O)Nc1cccc(c1)C
Calculated Properties
JChem
Acid pKa
12.380455
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.0285816
LogD (pH = 7.4)
4.0285773
Log P
4.0285816
Molar Refractivity
68.8763
Polarizability
25.787817
Polar Surface Area
50.69
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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