Molecule

ID:90440

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂S
Molecular Mass
248.30088
Exact Mass
248.06194863
Charge
0
InChI
InChI=1S/C12H12N2O2S/c1-17-12-13-7-10(11(15)16)14(12)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,16)
InChIKey
IZYNFRZAKQERPQ-UHFFFAOYSA-N
Canonic Smiles
CSc1ncc(n1Cc1ccccc1)C(=O)O
Isomeric Smiles
n1(c(cnc1SC)C(=O)O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
2.3875227
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.551907
LogD (pH = 7.4)
-0.7214183
Log P
2.0005739
Molar Refractivity
67.888
Polarizability
25.748257
Polar Surface Area
55.12
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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