Molecule

ID:61375

General Information
Structure
Molecular Formula
C₉H₁₀N₂O₃S
Molecular Mass
226.2523
Exact Mass
226.04121319
Charge
0
InChI
InChI=1S/C9H10N2O3S/c1-2-11-8-6-4-3-5-7(8)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,12,13,14)
InChIKey
CPFYRNMZRZTXRQ-UHFFFAOYSA-N
Canonic Smiles
CCn1c2ccccc2nc1S(=O)(=O)O
Isomeric Smiles
c1(S(=O)(=O)O)nc2c(n1CC)cccc2
Calculated Properties
JChem
Acid pKa
-4.905371
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6719598
LogD (pH = 7.4)
-0.671263
Log P
-0.9001282
Molar Refractivity
54.7096
Polarizability
22.864313
Polar Surface Area
72.19
Rotatable Bonds
2
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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