Molecule

ID:27652

General Information
Structure
Molecular Formula
C₁₃H₉NO₂S₂
Molecular Mass
275.34606
Exact Mass
275.00747053
Charge
0
InChI
InChI=1S/C13H9NO2S2/c1-16-13(15)10-7-11(18-12(10)14-8-17)9-5-3-2-4-6-9/h2-7H,1H3
InChIKey
JBSDRHIJAFAUQI-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1sc(cc1C(=O)OC)c1ccccc1
Isomeric Smiles
c1(c(sc(c1)c1ccccc1)N=C=S)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.5889173
LogD (pH = 7.4)
4.5889173
Log P
4.5889173
Molar Refractivity
76.3322
Polarizability
30.087688
Polar Surface Area
38.66
Rotatable Bonds
4
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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