Molecule

ID:5759

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₃S
Molecular Mass
223.24836
Exact Mass
223.03031415
Charge
0
InChI
InChI=1S/C10H9NO3S/c11-15(13,14)10-6-2-3-7-8(10)4-1-5-9(7)12/h1-6,12H,(H2,11,13,14)
InChIKey
NFVBVKHGDDDCEA-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc2c1cccc2S(=O)(=O)N
Isomeric Smiles
NS(=O)(=O)c1cccc2c(O)cccc12
Calculated Properties
JChem
Acid pKa
9.332896
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2651263
LogD (pH = 7.4)
1.2603067
Log P
1.265188
Molar Refractivity
56.647
Polarizability
23.711744
Polar Surface Area
80.39
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.25
LOG S
-2.16
Solubility (Water)
1.55e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation