Molecule

ID:86620

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO
Molecular Mass
225.71454
Exact Mass
225.09204182
Charge
0
InChI
InChI=1S/C12H16ClNO/c1-12(2,3)9-4-6-10(7-5-9)14-11(15)8-13/h4-7H,8H2,1-3H3,(H,14,15)
InChIKey
SJBCCFZTXLOITD-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1)C(C)(C)C
Isomeric Smiles
N(c1ccc(cc1)C(C)(C)C)C(=O)CCl
Calculated Properties
JChem
Acid pKa
13.705727
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2933562
LogD (pH = 7.4)
3.293356
Log P
3.2933562
Molar Refractivity
64.3401
Polarizability
24.311611
Polar Surface Area
29.1
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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