Molecule

ID:61692

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO₃
Molecular Mass
257.71334
Exact Mass
257.08187106
Charge
0
InChI
InChI=1S/C12H15NO3.ClH/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-16-8-6-13;/h1-4H,5-9H2,(H,14,15);1H
InChIKey
BJIWZYKXMZCYLR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)CN1CCOCC1.Cl
Isomeric Smiles
C(=O)(c1ccc(CN2CCOCC2)cc1)O.Cl
Calculated Properties
JChem
Acid pKa
3.602344
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2146918
LogD (pH = 7.4)
-1.5965099
Log P
-1.2182957
Molar Refractivity
60.9314
Polarizability
23.353676
Polar Surface Area
49.77
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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