Molecule
ID:34180
General Information
Molecular Formula
C₂₁H₁₉ClN₂O₃
Molecular Mass
382.84016
Exact Mass
382.10842016
Charge
0
InChI
InChI=1S/C21H19ClN2O3/c22-15-8-9-17-16(11-15)18(13-5-2-1-3-6-13)19(20(25)23-17)24-10-4-7-14(12-24)21(26)27/h1-3,5-6,8-9,11,14H,4,7,10,12H2,(H,23,25)(H,26,27)
InChIKey
YQLAWVGHSFFDCG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)c1c(=O)[nH]c2c(c1c1ccccc1)cc(cc2)Cl
Isomeric Smiles
c1c(ccc2c1c(c(c(=O)[nH]2)N1CC(CCC1)C(=O)O)c1ccccc1)Cl
Calculated Properties
JChem
Acid pKa
4.2331486
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.374623
LogD (pH = 7.4)
0.69561374
Log P
3.4185703
Molar Refractivity
115.5588
Polarizability
39.57813
Polar Surface Area
69.64
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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