Molecule

ID:31220

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃S
Molecular Mass
264.30028
Exact Mass
264.05686325
Charge
0
InChI
InChI=1S/C12H12N2O3S/c1-17-8-4-2-7(3-5-8)11-9(6-10(15)16)18-12(13)14-11/h2-5H,6H2,1H3,(H2,13,14)(H,15,16)
InChIKey
PJZDNACVVHYXQZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nc(sc1CC(=O)O)N
Isomeric Smiles
c1(c(nc(s1)N)c1ccc(cc1)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.594562
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.9147937
LogD (pH = 7.4)
-0.8074914
Log P
1.6809949
Molar Refractivity
67.7592
Polarizability
26.907543
Polar Surface Area
85.44
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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