Molecule

ID:117434

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₂S
Molecular Mass
185.20368
Exact Mass
185.02589748
Charge
0
InChI
InChI=1S/C6H7N3O2S/c7-4(10)1-3-2-5(11)9-6(12)8-3/h2H,1H2,(H2,7,10)(H2,8,9,11,12)
InChIKey
WYOFCKMXPKSTES-UHFFFAOYSA-N
Canonic Smiles
NC(=O)Cc1cc(=O)[nH]c(n1)S
Isomeric Smiles
[nH]1c(nc(cc1=O)CC(=O)N)S
Calculated Properties
JChem
Acid pKa
6.6006885
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.7995286
LogD (pH = 7.4)
-1.4698145
Log P
-0.7688543
Molar Refractivity
46.2947
Polarizability
17.139301
Polar Surface Area
84.55
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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