Molecule

ID:4889

General Information
Structure
Molecular Formula
C₂₂H₂₃FN₂O₅S
Molecular Mass
446.4918232
Exact Mass
446.13117107
Charge
0
InChI
InChI=1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27)
InChIKey
WTDWVLJJJOTABN-UHFFFAOYSA-N
Canonic Smiles
OCCN(S(=O)(=O)C)c1cc2oc(c(c2cc1C1CC1)C(=O)NC)c1ccc(cc1)F
Isomeric Smiles
C1C(C1)c1c(cc2c(c1)c(c(c1ccc(cc1)F)o2)C(=O)NC)N(S(=O)(=O)C)CCO
Calculated Properties
JChem
Acid pKa
15.337882
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6046104
LogD (pH = 7.4)
1.6046104
Log P
1.6046104
Molar Refractivity
114.3651
Polarizability
46.171165
Polar Surface Area
99.85
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.34
LOG S
-3.85
Solubility (Water)
6.31e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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