Molecule

ID:104573

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄S₂
Molecular Mass
312.36468
Exact Mass
312.02384887
Charge
0
InChI
InChI=1S/C12H12N2O4S2/c15-10-4-5-11(16)14(10)18-12(17)6-8-19-20-9-3-1-2-7-13-9/h1-3,7H,4-6,8H2
InChIKey
JWDFQMWEFLOOED-UHFFFAOYSA-N
Canonic Smiles
O=C(ON1C(=O)CCC1=O)CCSSc1ccccn1
Isomeric Smiles
O=C(CCSSc1ncccc1)ON1C(=O)CCC1=O
Calculated Properties
JChem
Acid pKa
17.708975
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.3970946
LogD (pH = 7.4)
1.397537
Log P
1.3975426
Molar Refractivity
74.2703
Polarizability
29.894728
Polar Surface Area
76.57
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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