Molecule

ID:12844

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁NO₂S
Molecular Mass
257.30764
Exact Mass
257.0510496
Charge
0
InChI
InChI=1S/C14H11NO2S/c1-7-3-8(2)10-5-9-6-12(14(16)17)18-13(9)15-11(10)4-7/h3-6H,1-2H3,(H,16,17)
InChIKey
BAIILRGRTJCAJV-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(c1)nc1c(c2)cc(s1)C(=O)O
Isomeric Smiles
c1(cc2c(c(c1)C)cc1c(n2)sc(c1)C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.5426226
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1703055
LogD (pH = 7.4)
0.8296761
Log P
2.865634
Molar Refractivity
70.3947
Polarizability
28.317188
Polar Surface Area
50.19
Rotatable Bonds
1
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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