Molecule

ID:38730

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₉ClN₂O₄
Molecular Mass
432.94036
Exact Mass
432.1815851
Charge
0
InChI
InChI=1S/C23H28N2O4.ClH/c1-25(2)14-8-7-13-21(22(26)27)24-23(28)29-15-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20;/h3-6,9-12,20-21H,7-8,13-15H2,1-2H3,(H,24,28)(H,26,27);1H/t21-;/m0./s1
InChIKey
SJFAFKDBWNFBCC-BOXHHOBZSA-N
Canonic Smiles
CN(CCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C.Cl
Isomeric Smiles
[C@H](CCCCN(C)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2.Cl
Calculated Properties
JChem
Acid pKa
3.7081501
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9925884
LogD (pH = 7.4)
0.99682015
Log P
0.9976015
Molar Refractivity
111.9586
Polarizability
44.73377
Polar Surface Area
78.87
Rotatable Bonds
10
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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