Molecule

ID:52897

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉NO₅S
Molecular Mass
349.40146
Exact Mass
349.09839371
Charge
0
InChI
InChI=1S/C17H19NO5S/c19-17(23-12-15-9-5-2-6-10-15)18-16(13-24(20,21)22)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,18,19)(H,20,21,22)/t16-/m0/s1
InChIKey
MNWVGCVAJLCHSF-INIZCTEOSA-N
Canonic Smiles
O=C(N[C@H](CS(=O)(=O)O)Cc1ccccc1)OCc1ccccc1
Isomeric Smiles
c1cccc(c1)C[C@H](NC(=O)OCc1ccccc1)CS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-0.831821
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.2539932
LogD (pH = 7.4)
0.25394586
Log P
2.6303442
Molar Refractivity
89.3229
Polarizability
35.672802
Polar Surface Area
92.7
Rotatable Bonds
8
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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