Molecule

ID:47296

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅ClN₂O₃
Molecular Mass
258.7014
Exact Mass
258.07712003
Charge
0
InChI
InChI=1S/C11H14N2O3.ClH/c1-8-2-3-11(10(6-8)13(14)15)16-9-4-5-12-7-9;/h2-3,6,9,12H,4-5,7H2,1H3;1H
InChIKey
XFYNAJJCAATNPQ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)[N+](=O)[O-])OC1CNCC1.Cl
Isomeric Smiles
[N+](=O)(c1c(OC2CCNC2)ccc(c1)C)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3745482
LogD (pH = 7.4)
-0.81759787
Log P
1.8527786
Molar Refractivity
60.1781
Polarizability
22.814627
Polar Surface Area
67.08
Rotatable Bonds
3
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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