Molecule

ID:59129

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₃S₂
Molecular Mass
323.39062
Exact Mass
323.03983329
Charge
0
InChI
InChI=1S/C13H13N3O3S2/c17-10(11(18)19)14-12-15-16-13(21-12)20-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,18,19)(H,14,15,17)
InChIKey
SHLGHAKVVXXAEP-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=O)O)Nc1nnc(s1)SCCCc1ccccc1
Isomeric Smiles
c1(sc(nn1)SCCCc1ccccc1)NC(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.3804117
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.13547473
LogD (pH = 7.4)
-0.23212557
Log P
3.2962387
Molar Refractivity
83.7704
Polarizability
30.877953
Polar Surface Area
92.18
Rotatable Bonds
7
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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