Molecule

ID:53357

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₃S
Molecular Mass
211.1979
Exact Mass
211.00516204
Charge
0
InChI
InChI=1S/C7H5N3O3S/c1-14-6-8-2-3-4(9-6)10-7(12)13-5(3)11/h2H,1H3,(H,8,9,10,12)
InChIKey
BTVMPHQPZVKDBT-UHFFFAOYSA-N
Canonic Smiles
CSc1ncc2c(n1)[nH]c(=O)oc2=O
Isomeric Smiles
n1c(nc2c(c1)c(=O)oc(=O)[nH]2)SC
Calculated Properties
JChem
Acid pKa
9.741445
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.4540327
LogD (pH = 7.4)
1.452183
Log P
1.4540585
Molar Refractivity
51.509
Polarizability
18.527456
Polar Surface Area
81.18
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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