Molecule

ID:34868

General Information
Structure
Molecular Formula
C₁₇H₂₀N₂O₅S
Molecular Mass
364.4161
Exact Mass
364.10929275
Charge
0
InChI
InChI=1S/C17H20N2O5S/c1-12-6-8-19(9-7-12)25(23,24)15-10-18(11-16(20)21)17(22)14-5-3-2-4-13(14)15/h2-5,10,12H,6-9,11H2,1H3,(H,20,21)
InChIKey
JRGXFIBOSALWCA-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)S(=O)(=O)c1cn(CC(=O)O)c(=O)c2c1cccc2
Isomeric Smiles
S(=O)(=O)(c1cn(c(=O)c2c1cccc2)CC(=O)O)N1CCC(CC1)C
Calculated Properties
JChem
Acid pKa
3.2204275
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.4914066
LogD (pH = 7.4)
-2.675104
Log P
0.76667565
Molar Refractivity
92.9704
Polarizability
35.851585
Polar Surface Area
94.99
Rotatable Bonds
3
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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