Molecule

ID:70514

General Information
Structure
Molecular Formula
C₃₂H₄₀ClNO₄
Molecular Mass
538.1173
Exact Mass
537.26458645
Charge
0
InChI
InChI=1S/C32H39NO4.ClH/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27;/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36);1H
InChIKey
RRJFVPUCXDGFJB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccc(cc1)C(CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)O)(C)C.Cl
Isomeric Smiles
C(=O)(C(C)(C)c1ccc(cc1)C(CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)O)O.Cl
Calculated Properties
Provided by Enamine
CLogP
1.96
H Donor
3
Polar Surface Area
81.00
Rotatable Bonds
10
JChem
Polar Surface Area
81.00
H Donor
3
H Acceptors
5
Rotatable Bonds
10
Lipinski's Rule of Five
false
Log P
2.94
LogD (pH = 5.5)
2.93
LogD (pH = 7.4)
2.93
Acid pKa
4.04
Molar Refractivity
147.98
Polarizability
57.67
LOG S
-4.44
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation