Molecule

ID:77261

General Information
Structure
Molecular Formula
C₁₄H₁₆ClNO₃
Molecular Mass
281.73474
Exact Mass
281.08187106
Charge
0
InChI
InChI=1S/C14H16ClNO3/c15-11-5-3-10(4-6-11)13(17)9-12(14(18)19)16-7-1-2-8-16/h3-6,12H,1-2,7-9H2,(H,18,19)
InChIKey
NJXSBMPAHIMXIA-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)Cl)CC(C(=O)O)N1CCCC1
Isomeric Smiles
N1(C(CC(=O)c2ccc(cc2)Cl)C(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
1.1964993
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3708781
LogD (pH = 7.4)
-0.37599984
Log P
-0.3708717
Molar Refractivity
72.7649
Polarizability
28.327852
Polar Surface Area
57.61
Rotatable Bonds
5
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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