Molecule

ID:42098

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClNO₂
Molecular Mass
253.72464
Exact Mass
253.08695644
Charge
0
InChI
InChI=1S/C13H16ClNO2/c1-9(16)10-4-6-11(7-5-10)15-12(17)13(2,3)8-14/h4-7H,8H2,1-3H3,(H,15,17)
InChIKey
RFWDCYIKIBSEAP-UHFFFAOYSA-N
Canonic Smiles
ClCC(C(=O)Nc1ccc(cc1)C(=O)C)(C)C
Isomeric Smiles
C(=O)(C(CCl)(C)C)Nc1ccc(C(=O)C)cc1
Calculated Properties
JChem
Acid pKa
13.332297
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6419609
LogD (pH = 7.4)
2.6419604
Log P
2.6419609
Molar Refractivity
69.8519
Polarizability
26.29716
Polar Surface Area
46.17
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
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Molecule Details
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References
Bioactivity
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