Molecule

ID:21979

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀ClN₃O₄S
Molecular Mass
349.8336
Exact Mass
349.08630482
Charge
0
InChI
InChI=1S/C13H19N3O4S.ClH/c1-3-21(19,20)11-4-5-12(13(10-11)16(17)18)15-8-6-14(2)7-9-15;/h4-5,10H,3,6-9H2,1-2H3;1H
InChIKey
XHXNYIYWVXKFQV-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCN(CC1)C.Cl
Isomeric Smiles
Cl.c1c(ccc(c1[N+](=O)[O-])N1CCN(CC1)C)S(=O)(=O)CC
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
0.86399305
LogD (pH = 7.4)
1.2108729
Log P
1.2176992
Molar Refractivity
82.5306
Polarizability
31.219149
Polar Surface Area
86.44
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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