Molecule

ID:21953

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃O₅S
Molecular Mass
341.38276
Exact Mass
341.10454172
Charge
0
InChI
InChI=1S/C14H19N3O5S/c1-2-23(21,22)11-3-4-12(13(9-11)17(19)20)16-7-5-10(6-8-16)14(15)18/h3-4,9-10H,2,5-8H2,1H3,(H2,15,18)
InChIKey
NZONRQLTLIJHJY-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)C(=O)N
Isomeric Smiles
c1c(cc(c(c1)N1CCC(CC1)C(=O)N)[N+](=O)[O-])S(=O)(=O)CC
Calculated Properties
JChem
Acid pKa
14.931458
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.6367468
LogD (pH = 7.4)
0.6367476
Log P
0.6367476
Molar Refractivity
86.6846
Polarizability
32.80799
Polar Surface Area
126.29
Rotatable Bonds
5
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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