Molecule

ID:6281

General Information
Structure
Molecular Formula
C₈H₁₁NO₃S
Molecular Mass
201.24284
Exact Mass
201.04596422
Charge
0
InChI
InChI=1S/C8H11NO3S/c1-2-7-3-5-8(6-4-7)9-13(10,11)12/h3-6,9H,2H2,1H3,(H,10,11,12)
InChIKey
HXARYYGNSVTEFC-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)NS(=O)(=O)O
Isomeric Smiles
O=S(=O)(O)Nc1ccc(CC)cc1
Calculated Properties
JChem
Acid pKa
-0.95363754
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.953166
LogD (pH = 7.4)
-0.9532017
Log P
1.4231966
Molar Refractivity
49.6227
Polarizability
19.898573
Polar Surface Area
66.4
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.59
LOG S
-2.19
Solubility (Water)
1.30e+00 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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