Molecule

ID:73237

General Information
Structure
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Molecular Formula
C₂₄H₃₂ClNO₆
Molecular Mass
465.96698
Exact Mass
465.19181543
Charge
0
InChI
InChI=1S/C24H31NO6.ClH/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3;/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27);1H
InChIKey
POQBIDFFYCYHOB-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)CCc1ccccc1OCC(OC(=O)CCC(=O)O)CN(C)C.Cl
Isomeric Smiles
c1(CCc2cc(ccc2)OC)ccccc1OCC(OC(=O)CCC(=O)O)CN(C)C.Cl
Calculated Properties
JChem
Acid pKa
3.7819445
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.1198967
LogD (pH = 7.4)
1.0684103
Log P
1.1228089
Molar Refractivity
117.349
Polarizability
46.033474
Polar Surface Area
85.3
Rotatable Bonds
14
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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