Molecule

ID:11537

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₄S₂
Molecular Mass
327.37932
Exact Mass
327.03474791
Charge
0
InChI
InChI=1S/C12H13N3O4S2/c1-7-4-5-8-10(14-20-13-8)11(7)21(18,19)15-6-2-3-9(15)12(16)17/h4-5,9H,2-3,6H2,1H3,(H,16,17)
InChIKey
FLVYASFZHYHDKT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1S(=O)(=O)c1c(C)ccc2c1nsn2
Isomeric Smiles
S(=O)(=O)(c1c2c(nsn2)ccc1C)N1C(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
3.182747
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.5140782
LogD (pH = 7.4)
-1.6690143
Log P
1.7794162
Molar Refractivity
76.9038
Polarizability
30.963455
Polar Surface Area
100.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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