Molecule

ID:58366

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆ClNO
Molecular Mass
249.73594
Exact Mass
249.09204182
Charge
0
InChI
InChI=1S/C14H16ClNO/c1-14(2)8-12(7-13(17)9-14)16-11-5-3-4-10(15)6-11/h3-7,16H,8-9H2,1-2H3
InChIKey
CEQJQTUWWPLELV-UHFFFAOYSA-N
Canonic Smiles
O=C1C=C(Nc2cccc(c2)Cl)CC(C1)(C)C
Isomeric Smiles
C1C(CC(=CC1=O)Nc1cc(ccc1)Cl)(C)C
Calculated Properties
JChem
Acid pKa
17.0686
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.284676
LogD (pH = 7.4)
3.284676
Log P
3.284676
Molar Refractivity
73.206
Polarizability
27.16038
Polar Surface Area
29.1
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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