Molecule

ID:89953

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₃S
Molecular Mass
242.29476
Exact Mass
242.07251332
Charge
0
InChI
InChI=1S/C9H10N2.CH4O3S/c10-6-8-5-7-3-1-2-4-9(7)11-8;1-5(2,3)4/h1-5,11H,6,10H2;1H3,(H,2,3,4)
InChIKey
JTFXLRDQYSVMIU-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)O.NCc1cc2c([nH]1)cccc2
Isomeric Smiles
[nH]1c2c(cccc2)cc1CN.S(=O)(=O)(C)O
Calculated Properties
JChem
Acid pKa
15.670902
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-1.7858034
LogD (pH = 7.4)
-0.4693597
Log P
1.1177773
Molar Refractivity
45.4954
Polarizability
19.009245
Polar Surface Area
41.81
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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