Molecule

ID:1066

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₁Cl₂NO₃
Molecular Mass
440.40314
Exact Mass
439.16809922
Charge
0
InChI
InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3
InChIKey
FRPJXPJMRWBBIH-UHFFFAOYSA-N
Canonic Smiles
ClCCN(C(=O)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C)CCCl
Isomeric Smiles
ClCCN(C(=O)Oc1cc2c(C3C(C4C(C(O)CC4)(CC3)C)CC2)cc1)CCCl
Calculated Properties
JChem
Acid pKa
19.377693
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.099114
LogD (pH = 7.4)
5.099114
Log P
5.099114
Molar Refractivity
116.2129
Polarizability
45.46336
Polar Surface Area
49.77
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.97
LOG S
-6.06
Solubility (Water)
3.85e-04 g/l
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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