Molecule

ID:37409

General Information
Structure
Molecular Formula
C₁₃H₁₃NOS₂
Molecular Mass
263.37842
Exact Mass
263.04385604
Charge
0
InChI
InChI=1S/C13H13NOS2/c1-7-4-8(2)10(9(3)5-7)6-11-12(15)14-13(16)17-11/h4-6H,1-3H3,(H,14,15,16)/b11-6+
InChIKey
JHAHQBBMMGFVIS-IZZDOVSWSA-N
Canonic Smiles
O=C1N=C(S/C/1=C/c1c(C)cc(cc1C)C)S
Isomeric Smiles
C\1(=C/c2c(cc(cc2C)C)C)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
6.1196666
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.1852303
LogD (pH = 7.4)
3.3438206
Log P
4.2712383
Molar Refractivity
77.7933
Polarizability
29.081999
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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