Molecule

ID:36988

General Information
Structure
Molecular Formula
C₁₁H₁₁NOS₂
Molecular Mass
237.34114
Exact Mass
237.02820598
Charge
0
InChI
InChI=1S/C11H11NOS2/c1-7-4-3-5-9(8(7)2)12-10(13)6-15-11(12)14/h3-5H,6H2,1-2H3
InChIKey
FVQWFYNWBZZMII-UHFFFAOYSA-N
Canonic Smiles
O=C1CSC(=S)N1c1cccc(c1C)C
Isomeric Smiles
N1(C(=O)CSC1=S)c1c(c(ccc1)C)C
Calculated Properties
JChem
Acid pKa
17.403841
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5205827
LogD (pH = 7.4)
3.5205827
Log P
3.5205827
Molar Refractivity
68.2872
Polarizability
26.394588
Polar Surface Area
20.31
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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