Molecule

ID:122425

General Information
Structure
Molecular Formula
C₁₆H₁₇NO₅S
Molecular Mass
335.37488
Exact Mass
335.08274365
Charge
0
InChI
InChI=1S/C16H17NO5S/c1-22-13-7-9-14(10-8-13)23(20,21)17-15(16(18)19)11-12-5-3-2-4-6-12/h2-10,15,17H,11H2,1H3,(H,18,19)/t15-/m0/s1
InChIKey
DBKQRNHRAQHJGB-HNNXBMFYSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)O)Cc1ccccc1
Isomeric Smiles
S(=O)(=O)(N[C@H](C(=O)O)Cc1ccccc1)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.036004
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.081302285
LogD (pH = 7.4)
-1.1221497
Log P
2.3483553
Molar Refractivity
84.7733
Polarizability
33.79018
Polar Surface Area
92.7
Rotatable Bonds
6
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
No Data Available
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Molecule Details
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References
Bioactivity
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