Molecule

ID:34869

General Information
Structure
Molecular Formula
C₁₇H₂₁N₃O₅S
Molecular Mass
379.43074
Exact Mass
379.12019179
Charge
0
InChI
InChI=1S/C17H21N3O5S/c1-2-18-7-9-20(10-8-18)26(24,25)15-11-19(12-16(21)22)17(23)14-6-4-3-5-13(14)15/h3-6,11H,2,7-10,12H2,1H3,(H,21,22)
InChIKey
FALHOPYLMPUVHI-UHFFFAOYSA-N
Canonic Smiles
CCN1CCN(CC1)S(=O)(=O)c1cn(CC(=O)O)c(=O)c2c1cccc2
Isomeric Smiles
S(=O)(=O)(c1cn(c(=O)c2c1cccc2)CC(=O)O)N1CCN(CC1)CC
Calculated Properties
JChem
Acid pKa
2.9287405
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.8717232
LogD (pH = 7.4)
-3.488899
Log P
-2.8459675
Molar Refractivity
97.0785
Polarizability
37.38088
Polar Surface Area
98.23
Rotatable Bonds
4
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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