Molecule

ID:51894

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄N₂O₂S
Molecular Mass
310.37026
Exact Mass
310.0775987
Charge
0
InChI
InChI=1S/C17H14N2O2S/c1-12-15(16(20)21)22-17(18-12)19(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H3,(H,20,21)
InChIKey
ZYGLEMNSLODAAF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc(nc1C)N(c1ccccc1)c1ccccc1
Isomeric Smiles
c1(sc(c(n1)C)C(=O)O)N(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.8649778
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.9195216
LogD (pH = 7.4)
1.3277822
Log P
4.5592413
Molar Refractivity
85.532
Polarizability
32.525013
Polar Surface Area
53.43
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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