Molecule

ID:36748

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄N₂O₂S
Molecular Mass
310.37026
Exact Mass
310.0775987
Charge
0
InChI
InChI=1S/C17H14N2O2S/c1-21-14-9-7-12(8-10-14)11-15-16(20)19(17(22)18-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,22)/b15-11+
InChIKey
NSVSDYCWRPBVAF-RVDMUPIBSA-N
Canonic Smiles
COc1ccc(cc1)/C=C\1/N=C(N(C1=O)c1ccccc1)S
Isomeric Smiles
N1(C(=N/C(=C/c2ccc(cc2)OC)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.063225
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.638084
LogD (pH = 7.4)
2.7869046
Log P
3.7345846
Molar Refractivity
89.5137
Polarizability
33.91494
Polar Surface Area
41.9
Rotatable Bonds
3
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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