Molecule

ID:36629

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₄S₂
Molecular Mass
324.37538
Exact Mass
324.02384887
Charge
0
InChI
InChI=1S/C13H12N2O4S2/c1-6-2-3-7(12(18)19)4-8(6)14-10(16)5-9-11(17)15-13(20)21-9/h2-4,9H,5H2,1H3,(H,14,16)(H,18,19)(H,15,17,20)
InChIKey
OWTMAMOTJRVOAD-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1NC(=O)CC1SC(=NC1=O)S)C(=O)O
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1cc(C(=O)O)ccc1C)S
Calculated Properties
JChem
Acid pKa
4.121301
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.64058954
LogD (pH = 7.4)
-1.872329
Log P
2.1355095
Molar Refractivity
83.0923
Polarizability
31.169153
Polar Surface Area
95.83
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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