Molecule

ID:16127

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₃S
Molecular Mass
211.1979
Exact Mass
211.00516204
Charge
0
InChI
InChI=1S/C7H5N3O3S/c1-3-9-10-5(11)4(6(12)13)2-8-7(10)14-3/h2H,1H3,(H,12,13)
InChIKey
DZFVMLIXTJFCRQ-UHFFFAOYSA-N
Canonic Smiles
Cc1nn2c(s1)ncc(c2=O)C(=O)O
Isomeric Smiles
n12c(sc(n2)C)ncc(c1=O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.301367
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.8223791
LogD (pH = 7.4)
-3.0666323
Log P
0.3591786
Molar Refractivity
48.6172
Polarizability
18.392492
Polar Surface Area
82.33
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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