Molecule

ID:21965

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀ClN₃O₄S
Molecular Mass
349.8336
Exact Mass
349.08630482
Charge
0
InChI
InChI=1S/C13H19N3O4S.ClH/c1-2-21(19,20)11-4-5-12(13(10-11)16(17)18)15-8-3-6-14-7-9-15;/h4-5,10,14H,2-3,6-9H2,1H3;1H
InChIKey
MODULXWERBXLDE-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCNCCC1.Cl
Isomeric Smiles
c1c(cc(c(c1)N1CCNCCC1)[N+](=O)[O-])S(=O)(=O)CC.Cl
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.2438602
LogD (pH = 7.4)
-1.0023845
Log P
0.89461094
Molar Refractivity
82.1013
Polarizability
31.219196
Polar Surface Area
95.23
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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