Molecule

ID:35053

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₄S₂
Molecular Mass
327.37932
Exact Mass
327.03474791
Charge
0
InChI
InChI=1S/C12H13N3O4S2/c16-12(17)8-4-6-15(7-5-8)21(18,19)10-3-1-2-9-11(10)14-20-13-9/h1-3,8H,4-7H2,(H,16,17)
InChIKey
NNOFFXJMRVMQBP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)S(=O)(=O)c1cccc2c1nsn2
Isomeric Smiles
S(=O)(=O)(c1c2nsnc2ccc1)N1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.5609193
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.68967086
LogD (pH = 7.4)
-2.1129138
Log P
1.2433684
Molar Refractivity
76.8736
Polarizability
31.0378
Polar Surface Area
100.46
Rotatable Bonds
2
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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