Molecule

ID:4192

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁Cl₂NO₅
Molecular Mass
366.23694
Exact Mass
365.07967814
Charge
0
InChI
InChI=1S/C15H21Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-9H,5-6H2,1-4H3,(H2,18,20,21)/t7-,8-,9-/m0/s1
InChIKey
OVULNOOPECCZRG-CIUDSAMLSA-N
Canonic Smiles
C[C@H](C(=O)c1c(O)c(OC)c([nH]c1=O)OC)C[C@@H]([C@H](CCl)Cl)C
Isomeric Smiles
O=C([C@H](C[C@H](C)[C@@H](Cl)CCl)C)c1c(=O)[nH]c(c(c1O)OC)OC
Calculated Properties
JChem
Acid pKa
1.9760829
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.588852
LogD (pH = 7.4)
-0.89762384
Log P
2.6371422
Molar Refractivity
99.1044
Polarizability
34.260094
Polar Surface Area
84.86
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.51
LOG S
-4.09
Solubility (Water)
2.98e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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