Molecule

ID:24005

General Information
Structure
Molecular Formula
C₁₁H₁₆ClNO₃
Molecular Mass
245.70264
Exact Mass
245.08187106
Charge
0
InChI
InChI=1S/C11H15NO3.ClH/c13-11(14)9-3-1-5-12(7-9)8-10-4-2-6-15-10;/h2,4,6,9H,1,3,5,7-8H2,(H,13,14);1H
InChIKey
ASKNLWZWRVKGOZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)Cc1ccco1.Cl
Isomeric Smiles
C1(C(=O)O)CN(Cc2occc2)CCC1.Cl
Calculated Properties
JChem
Acid pKa
3.6029055
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5264791
LogD (pH = 7.4)
-1.5338463
Log P
-1.5237095
Molar Refractivity
55.2195
Polarizability
21.41932
Polar Surface Area
53.68
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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