Molecule

ID:115999

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂S₂
Molecular Mass
280.36588
Exact Mass
280.03401963
Charge
0
InChI
InChI=1S/C12H12N2O2S2/c1-17-8-2-3-9-10(4-8)18-12(13-9)14-5-7(6-14)11(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKey
QOCWTYRJQDOXQQ-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc2c(c1)sc(n2)N1CC(C1)C(=O)O
Isomeric Smiles
c1(N2CC(C2)C(=O)O)nc2c(s1)cc(SC)cc2
Calculated Properties
JChem
Acid pKa
4.3755608
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8543339
LogD (pH = 7.4)
0.106893785
Log P
2.8778694
Molar Refractivity
72.6614
Polarizability
28.794256
Polar Surface Area
53.43
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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