Molecule
ID:121336
General Information
Molecular Formula
C₁₁H₁₂N₂O₃S
Molecular Mass
252.28958
Exact Mass
252.05686325
Charge
0
InChI
InChI=1S/C11H12N2O3S/c14-9(13-11-12-5-6-17-11)7-3-1-2-4-8(7)10(15)16/h1-2,5-8H,3-4H2,(H,15,16)(H,12,13,14)
InChIKey
TTYCDMFAARNYKZ-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CC=CCC1C(=O)O)Nc1nccs1
Isomeric Smiles
N(C(=O)C1C(C(=O)O)CC=CC1)c1nccs1
Calculated Properties
JChem
Acid pKa
4.072968
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.08862813
LogD (pH = 7.4)
-1.5876776
Log P
1.528324
Molar Refractivity
64.1614
Polarizability
23.705454
Polar Surface Area
79.29
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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