Molecule

ID:92191

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂O₃
Molecular Mass
272.72798
Exact Mass
272.09277009
Charge
0
InChI
InChI=1S/C12H16N2O3.ClH/c1-8(15)14-6-5-12(16)10-7-9(17-2)3-4-11(10)13;/h3-4,7H,5-6,13H2,1-2H3,(H,14,15);1H
InChIKey
JMBYMENFYWCJRD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C(=O)CCNC(=O)C)N.Cl
Isomeric Smiles
CC(=O)NCCC(=O)c1c(ccc(c1)OC)N.Cl
Calculated Properties
JChem
Acid pKa
15.217805
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.32391766
LogD (pH = 7.4)
0.325999
Log P
0.3260256
Molar Refractivity
65.1273
Polarizability
24.476274
Polar Surface Area
81.42
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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