Molecule

ID:36352

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉ClN₂O₃
Molecular Mass
346.80806
Exact Mass
346.10842016
Charge
0
InChI
InChI=1S/C18H19ClN2O3/c19-15-8-6-14(7-9-15)10-11-20-17(22)12-21(13-18(23)24)16-4-2-1-3-5-16/h1-9H,10-13H2,(H,20,22)(H,23,24)
InChIKey
AXYWKQZOEXSVBY-UHFFFAOYSA-N
Canonic Smiles
O=C(CN(c1ccccc1)CC(=O)O)NCCc1ccc(cc1)Cl
Isomeric Smiles
N(CC(=O)NCCc1ccc(Cl)cc1)(CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.197607
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7502183
LogD (pH = 7.4)
0.03608543
Log P
3.0711687
Molar Refractivity
93.5471
Polarizability
35.71354
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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