Molecule

ID:120762

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₃S
Molecular Mass
279.31492
Exact Mass
279.06776229
Charge
0
InChI
InChI=1S/C12H13N3O3S/c1-5(2)3-6-4-7(11(17)18)13-9-8(6)10(16)15-12(19)14-9/h4-5H,3H2,1-2H3,(H,17,18)(H2,13,14,15,16,19)
InChIKey
MBVUDERVMILEGF-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1cc(nc2c1c(=O)[nH]c(n2)S)C(=O)O)C
Isomeric Smiles
n1c2c(c(=O)[nH]c1S)c(cc(n2)C(=O)O)CC(C)C
Calculated Properties
JChem
Acid pKa
3.4624534
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.78880256
LogD (pH = 7.4)
-1.3338165
Log P
2.8701482
Molar Refractivity
74.4908
Polarizability
26.889006
Polar Surface Area
91.65
Rotatable Bonds
3
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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