Molecule

ID:14030

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₃S
Molecular Mass
215.22966
Exact Mass
215.03646216
Charge
0
InChI
InChI=1S/C7H9N3O3S/c1-4-9-10-7(14-4)8-5(11)2-3-6(12)13/h2-3H2,1H3,(H,12,13)(H,8,10,11)
InChIKey
MXAUBMXFKXGLOV-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc(s1)NC(=O)CCC(=O)O
Isomeric Smiles
c1(sc(nn1)C)NC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.636838
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.2420118
LogD (pH = 7.4)
-3.7121494
Log P
-0.38182026
Molar Refractivity
51.0595
Polarizability
18.359587
Polar Surface Area
92.18
Rotatable Bonds
4
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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