Molecule

ID:122432

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂O₅S
Molecular Mass
348.37364
Exact Mass
348.07799262
Charge
0
InChI
InChI=1S/C16H16N2O5S/c1-11(19)17-13-7-9-14(10-8-13)24(22,23)18-15(16(20)21)12-5-3-2-4-6-12/h2-10,15,18H,1H3,(H,17,19)(H,20,21)/t15-/m0/s1
InChIKey
CPNDWLIIQRYPLM-HNNXBMFYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)S(=O)(=O)N[C@@H](c1ccccc1)C(=O)O
Isomeric Smiles
S(=O)(=O)(N[C@H](C(=O)O)c1ccccc1)c1ccc(NC(=O)C)cc1
Calculated Properties
JChem
Acid pKa
3.018466
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.99064916
LogD (pH = 7.4)
-2.017889
Log P
1.4550757
Molar Refractivity
88.4181
Polarizability
34.33375
Polar Surface Area
112.57
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
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
Bioactivity
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