Molecule

ID:470

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₁F₃O₅S
Molecular Mass
500.5708496
Exact Mass
500.18442975
Charge
0
InChI
InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1
InChIKey
WMWTYOKRWGGJOA-CENSZEJFSA-N
Canonic Smiles
FCSC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F
Isomeric Smiles
S(C(=O)[C@]1(OC(=O)CC)[C@@]2([C@H]([C@H]3[C@](F)([C@@H](O)C2)[C@@]2(C(=CC(=O)C=C2)[C@@H](F)C3)C)C[C@H]1C)C)CF
Calculated Properties
JChem
Acid pKa
13.557201
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.7180047
LogD (pH = 7.4)
3.7180042
Log P
3.7180047
Molar Refractivity
121.6503
Polarizability
47.31395
Polar Surface Area
80.67
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.69
LOG S
-4.64
Solubility (Water)
1.14e-02 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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