Molecule

ID:28600

General Information
Structure
Molecular Formula
C₁₆H₁₇NO₅S
Molecular Mass
335.37488
Exact Mass
335.08274365
Charge
0
InChI
InChI=1S/C16H17NO5S/c1-23(20,21)17(11-16(18)19)14-7-9-15(10-8-14)22-12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,18,19)
InChIKey
SMPMJPQUBYAKCV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(S(=O)(=O)C)c1ccc(cc1)OCc1ccccc1
Isomeric Smiles
S(=O)(=O)(N(CC(=O)O)c1ccc(OCc2ccccc2)cc1)C
Calculated Properties
JChem
Acid pKa
3.1239188
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.7335749
LogD (pH = 7.4)
-1.8430495
Log P
1.6148462
Molar Refractivity
84.7983
Polarizability
33.81572
Polar Surface Area
83.91
Rotatable Bonds
6
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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