Molecule

ID:5740

General Information
Structure
Molecular Formula
C₂₃H₁₉FN₂O₇S
Molecular Mass
486.4695632
Exact Mass
486.08970018
Charge
0
InChI
InChI=1S/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/t21-/m1/s1
InChIKey
IRJUSGUHNFMVCK-OAQYLSRUSA-N
Canonic Smiles
N#Cc1ccc(c(c1)F)COc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@@H](C(=O)O)CCC(=O)O
Isomeric Smiles
N#Cc1ccc(c(c1)F)COc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@@H](C(=O)O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
2.9684622
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-1.1935173
LogD (pH = 7.4)
-3.7395797
Log P
3.0516262
Molar Refractivity
117.9455
Polarizability
47.04356
Polar Surface Area
153.79
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.71
LOG S
-5.03
Solubility (Water)
4.53e-03 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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