Molecule

ID:46820

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)11-3-4-12(14-9-11)18-7-5-10-2-1-6-13-8-10;/h3-4,9-10,13H,1-2,5-8H2;1H
InChIKey
PBUASIYPSMXKJE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(nc1)OCCC1CCCNC1.Cl
Isomeric Smiles
[N+](=O)(c1cnc(cc1)OCCC1CNCCC1)[O-].Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.5530508
LogD (pH = 7.4)
-1.1770004
Log P
1.6812714
Molar Refractivity
67.5779
Polarizability
25.693317
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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