Molecule

ID:25308

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁NO₂S
Molecular Mass
269.31834
Exact Mass
269.0510496
Charge
0
InChI
InChI=1S/C15H11NO2S/c1-9-6-7-14(19-9)13-8-11(15(17)18)10-4-2-3-5-12(10)16-13/h2-8H,1H3,(H,17,18)
InChIKey
SMFDPIVZZGFOPD-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(s1)c1nc2ccccc2c(c1)C(=O)O
Isomeric Smiles
c1(cc(c2sc(cc2)C)nc2c1cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.559402
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3089616
LogD (pH = 7.4)
0.8874156
Log P
4.244568
Molar Refractivity
73.9459
Polarizability
30.668457
Polar Surface Area
50.19
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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