Molecule

ID:46821

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClN₃O₃
Molecular Mass
287.74262
Exact Mass
287.10366913
Charge
0
InChI
InChI=1S/C12H17N3O3.ClH/c16-15(17)11-4-5-12(14-9-11)18-8-6-10-3-1-2-7-13-10;/h4-5,9-10,13H,1-3,6-8H2;1H
InChIKey
IQOUZASCTKCZET-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(nc1)OCCC1CCCCN1.Cl
Isomeric Smiles
[N+](=O)(c1cnc(cc1)OCCC1NCCCC1)[O-].Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.4874998
LogD (pH = 7.4)
-0.89456624
Log P
1.7380334
Molar Refractivity
67.4045
Polarizability
25.693316
Polar Surface Area
79.97
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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