Molecule

ID:80097

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClNO₄
Molecular Mass
245.65958
Exact Mass
245.04548555
Charge
0
InChI
InChI=1S/C10H12ClNO4/c1-3-15-9-6-8(12(13)14)10(16-4-2)5-7(9)11/h5-6H,3-4H2,1-2H3
InChIKey
HWLDAZMGMQYWGW-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc([N+](=O)[O-])c(cc1Cl)OCC
Isomeric Smiles
[N+](=O)(c1cc(c(cc1OCC)Cl)OCC)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.915548
LogD (pH = 7.4)
2.915548
Log P
2.915548
Molar Refractivity
60.6111
Polarizability
22.920856
Polar Surface Area
64.28
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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