Molecule

ID:37703

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₃S
Molecular Mass
201.20308
Exact Mass
201.0208121
Charge
0
InChI
InChI=1S/C6H7N3O3S/c1-2-3-8-9-6(13-3)7-4(10)5(11)12/h2H2,1H3,(H,11,12)(H,7,9,10)
InChIKey
ZCAJRDVEXSLMCT-UHFFFAOYSA-N
Canonic Smiles
CCc1nnc(s1)NC(=O)C(=O)O
Isomeric Smiles
c1(sc(nn1)CC)NC(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.620155
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.92642
LogD (pH = 7.4)
-3.074016
Log P
0.29918298
Molar Refractivity
46.588
Polarizability
16.56218
Polar Surface Area
92.18
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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