Molecule

ID:72769

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₁FO₆
Molecular Mass
434.4977432
Exact Mass
434.21046693
Charge
0
InChI
InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
InChIKey
YNDXUCZADRHECN-JNQJZLCISA-N
Canonic Smiles
OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)C=C[C@]21C)F)(C)C
Isomeric Smiles
C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@]2([C@H](C[C@]2([C@H]1C[C@@H]1[C@@]2(C(=O)CO)OC(O1)(C)C)C)O)F)C
Calculated Properties
JChem
Acid pKa
13.401961
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.9441179
LogD (pH = 7.4)
1.9441174
Log P
1.9441179
Molar Refractivity
111.5898
Polarizability
43.3673
Polar Surface Area
93.06
Rotatable Bonds
2
Lipinski's Rule of Five
true
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