Molecule

ID:45280

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂O₂
Molecular Mass
216.66472
Exact Mass
216.06655535
Charge
0
InChI
InChI=1S/C9H12N2O2.ClH/c1-2-6-10-8-4-3-5-9(7-8)11(12)13;/h3-5,7,10H,2,6H2,1H3;1H
InChIKey
KLVIOEPFHWKBBQ-UHFFFAOYSA-N
Canonic Smiles
CCCNc1cccc(c1)[N+](=O)[O-].Cl
Isomeric Smiles
[N+](=O)(c1cc(NCCC)ccc1)[O-].Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2599237
LogD (pH = 7.4)
2.26527
Log P
2.2653384
Molar Refractivity
52.8491
Polarizability
18.858198
Polar Surface Area
57.85
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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