Molecule

ID:120112

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClNO₃
Molecular Mass
245.70264
Exact Mass
245.08187106
Charge
0
InChI
InChI=1S/C11H15NO3.ClH/c1-15-10-4-2-9(3-5-10)8-12-7-6-11(13)14;/h2-5,12H,6-8H2,1H3,(H,13,14);1H
InChIKey
MLCVINVPPNMBGR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNCCC(=O)O.Cl
Isomeric Smiles
C(=O)(CCNCc1ccc(cc1)OC)O.Cl
Calculated Properties
JChem
Acid pKa
3.3300998
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3847849
LogD (pH = 7.4)
-1.3847041
Log P
-1.3831899
Molar Refractivity
56.5532
Polarizability
22.251728
Polar Surface Area
58.56
Rotatable Bonds
6
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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