Molecule

ID:1802

General Information
Structure
Molecular Formula
C₁₀H₁₀N₂O₃S
Molecular Mass
238.263
Exact Mass
238.04121319
Charge
0
InChI
InChI=1S/C10H10N2O3S/c13-9(12-15)5-8-10(14)11-6-3-1-2-4-7(6)16-8/h1-4,8,15H,5H2,(H,11,14)(H,12,13)/t8-/m1/s1
InChIKey
UKDWCJNGBPZOBU-MRVPVSSYSA-N
Canonic Smiles
ONC(=O)C[C@H]1Sc2ccccc2NC1=O
Isomeric Smiles
O=C1Nc2ccccc2S[C@@H]1CC(=O)NO
Calculated Properties
JChem
Acid pKa
8.89041
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.34582055
LogD (pH = 7.4)
0.3322442
Log P
0.34599644
Molar Refractivity
61.3845
Polarizability
23.102055
Polar Surface Area
78.43
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.53
LOG S
-2.58
Solubility (Water)
6.23e-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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