Molecule

ID:75448

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₂O₃
Molecular Mass
218.63754
Exact Mass
218.0458199
Charge
0
InChI
InChI=1S/C8H10N2O3.ClH/c9-5-6-13-8-3-1-7(2-4-8)10(11)12;/h1-4H,5-6,9H2;1H
InChIKey
UIMOMIHYFRGWIG-UHFFFAOYSA-N
Canonic Smiles
NCCOc1ccc(cc1)[N+](=O)[O-].Cl
Isomeric Smiles
[N+](=O)(c1ccc(cc1)OCCN)[O-].Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.003023
LogD (pH = 7.4)
-0.89738476
Log P
0.95857495
Molar Refractivity
47.7957
Polarizability
18.105791
Polar Surface Area
81.07
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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