Molecule

ID:37355

General Information
Structure
Molecular Formula
C₁₁H₉NO₂S₂
Molecular Mass
251.32466
Exact Mass
251.00747053
Charge
0
InChI
InChI=1S/C11H9NO2S2/c1-14-8-4-2-7(3-5-8)6-9-10(13)12-11(15)16-9/h2-6H,1H3,(H,12,13,15)/b9-6+
InChIKey
ORGCJYCWFZQEFX-RMKNXTFCSA-N
Canonic Smiles
COc1ccc(cc1)/C=C\1/SC(=NC1=O)S
Isomeric Smiles
C\1(=C/c2ccc(cc2)OC)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.793733
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4103699
LogD (pH = 7.4)
1.5481385
Log P
2.573303
Molar Refractivity
69.1329
Polarizability
26.305773
Polar Surface Area
38.66
Rotatable Bonds
2
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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