Molecule

ID:69013

General Information
Structure
Molecular Formula
C₉H₁₁ClN₂O₃
Molecular Mass
230.64824
Exact Mass
230.0458199
Charge
0
InChI
InChI=1S/C9H10N2O3.ClH/c12-11(13)7-2-1-3-8(4-7)14-9-5-10-6-9;/h1-4,9-10H,5-6H2;1H
InChIKey
BFAQZXWPBYVTJJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)OC1CNC1.Cl
Isomeric Smiles
N1CC(C1)Oc1cc(ccc1)[N+](=O)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5388132
LogD (pH = 7.4)
0.12817048
Log P
1.2793975
Molar Refractivity
49.2673
Polarizability
19.22251
Polar Surface Area
64.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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