Molecule

ID:36345

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉ClN₂O₃
Molecular Mass
346.80806
Exact Mass
346.10842016
Charge
0
InChI
InChI=1S/C18H19ClN2O3/c19-15-6-4-5-14(11-15)9-10-20-17(22)12-21(13-18(23)24)16-7-2-1-3-8-16/h1-8,11H,9-10,12-13H2,(H,20,22)(H,23,24)
InChIKey
HUSCEQFEKOLSPK-UHFFFAOYSA-N
Canonic Smiles
O=C(CN(c1ccccc1)CC(=O)O)NCCc1cccc(c1)Cl
Isomeric Smiles
N(CC(=O)NCCc1cc(Cl)ccc1)(CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.167486
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7216649
LogD (pH = 7.4)
0.015854962
Log P
3.0711687
Molar Refractivity
93.5471
Polarizability
35.713943
Polar Surface Area
69.64
Rotatable Bonds
8
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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