Molecule

ID:37403

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NOS₂
Molecular Mass
235.32526
Exact Mass
235.01255591
Charge
0
InChI
InChI=1S/C11H9NOS2/c1-7-4-2-3-5-8(7)6-9-10(13)12-11(14)15-9/h2-6H,1H3,(H,12,13,14)/b9-6+
InChIKey
RKBFVIHBRHJYKX-RMKNXTFCSA-N
Canonic Smiles
SC1=NC(=O)/C(=C\c2ccccc2C)/S1
Isomeric Smiles
C\1(=C/c2c(cccc2)C)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
6.0283995
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1408784
LogD (pH = 7.4)
2.2849307
Log P
3.2443955
Molar Refractivity
67.7109
Polarizability
25.5518
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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