Molecule

ID:37353

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NOS₂
Molecular Mass
235.32526
Exact Mass
235.01255591
Charge
0
InChI
InChI=1S/C11H9NOS2/c1-7-2-4-8(5-3-7)6-9-10(13)12-11(14)15-9/h2-6H,1H3,(H,12,13,14)/b9-6+
InChIKey
RAXPMQHOSGNELK-RMKNXTFCSA-N
Canonic Smiles
O=C1N=C(S/C/1=C/c1ccc(cc1)C)S
Isomeric Smiles
C\1(=C/c2ccc(cc2)C)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
6.025756
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1403282
LogD (pH = 7.4)
2.2840583
Log P
3.2443955
Molar Refractivity
67.7109
Polarizability
25.55126
Polar Surface Area
29.43
Rotatable Bonds
1
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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