Molecule

ID:40671

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆ClNO₂
Molecular Mass
277.74604
Exact Mass
277.08695644
Charge
0
InChI
InChI=1S/C15H16ClNO2/c1-10-6-7-11(2)17(10)14(9-15(18)19)12-4-3-5-13(16)8-12/h3-8,14H,9H2,1-2H3,(H,18,19)
InChIKey
GIGKIGWKZMEQHX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(n1c(C)ccc1C)c1cccc(c1)Cl
Isomeric Smiles
n1(C(CC(=O)O)c2cc(Cl)ccc2)c(ccc1C)C
Calculated Properties
JChem
Acid pKa
4.4826326
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7233336
LogD (pH = 7.4)
0.95623773
Log P
3.7792096
Molar Refractivity
75.8845
Polarizability
29.056433
Polar Surface Area
42.23
Rotatable Bonds
4
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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