Molecule

ID:76664

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₄N₂O₂S
Molecular Mass
346.40236
Exact Mass
346.0775987
Charge
0
InChI
InChI=1S/C20H14N2O2S/c21-17-16-14(12-7-3-1-4-8-12)11-15(13-9-5-2-6-10-13)22-19(16)25-18(17)20(23)24/h1-11H,21H2,(H,23,24)
InChIKey
ISVCAHMLQMOYKV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2c(c1N)c(cc(n2)c1ccccc1)c1ccccc1
Isomeric Smiles
s1c2c(c(cc(n2)c2ccccc2)c2ccccc2)c(c1C(=O)O)N
Calculated Properties
JChem
Acid pKa
4.091995
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.8690562
LogD (pH = 7.4)
2.1864932
Log P
5.2904577
Molar Refractivity
98.8349
Polarizability
40.365097
Polar Surface Area
76.21
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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