Molecule

ID:6064

General Information
Structure
Molecular Formula
C₁₀H₁₀N₂O₂S
Molecular Mass
222.2636
Exact Mass
222.04629857
Charge
0
InChI
InChI=1S/C10H10N2O2S/c1-15(13,14)12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7,12H,1H3
InChIKey
XYEPUTZVZYUENX-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)Nc1cccc2c1nccc2
Isomeric Smiles
O=S(=O)(C)Nc1cccc2c1nccc2
Calculated Properties
JChem
Acid pKa
7.2450557
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4884485
LogD (pH = 7.4)
0.18210673
Log P
0.50403965
Molar Refractivity
56.6625
Polarizability
24.08375
Polar Surface Area
59.06
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.15
LOG S
-2.67
Solubility (Water)
4.75e-01 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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