Molecule

ID:125953

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₉ClO₅
Molecular Mass
420.92636
Exact Mass
420.17035171
Charge
0
InChI
InChI=1S/C23H29ClO5/c1-13(7-6-8-14(2)18-11-19(26)23(4,5)29-18)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18,27-28H,6-7,10-11H2,1-5H3/t18-/m0/s1
InChIKey
VGYPZLGWVQQOST-SFHVURJKSA-N
Canonic Smiles
O=Cc1c(O)c(C/C=C(/CC/C=C(/[C@@H]2CC(=O)C(O2)(C)C)\C)\C)c(c(c1C)Cl)O
Isomeric Smiles
O=Cc1c(O)c(c(O)c(Cl)c1C)C/C=C(/CC/C=C(\C)/[C@H]1OC(C(=O)C1)(C)C)\C
Calculated Properties
JChem
Acid pKa
5.8412
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
6.242339
LogD (pH = 7.4)
4.9151654
Log P
6.403968
Molar Refractivity
117.6745
Polarizability
44.271973
Polar Surface Area
83.83
Rotatable Bonds
7
Lipinski's Rule of Five
false
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