Molecule

ID:116202

General Information
Structure
Molecular Formula
C₁₀H₈N₂O₃S
Molecular Mass
236.24712
Exact Mass
236.02556313
Charge
0
InChI
InChI=1S/C10H8N2O3S/c16-10-12-11-9(15-10)8-5-13-6-3-1-2-4-7(6)14-8/h1-4,8H,5H2,(H,12,16)
InChIKey
FRTASWZYMMCPJW-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(o1)C1COc2c(O1)cccc2
Isomeric Smiles
c1(oc(nn1)S)C1Oc2c(OC1)cccc2
Calculated Properties
JChem
Acid pKa
6.530196
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.217654
LogD (pH = 7.4)
0.4365139
Log P
1.2548711
Molar Refractivity
59.109
Polarizability
22.492882
Polar Surface Area
57.38
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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