Molecule

ID:90180

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO₄
Molecular Mass
229.61712
Exact Mass
229.01418542
Charge
0
InChI
InChI=1S/C9H8ClNO4/c1-15-9(12)5-6-2-3-7(10)8(4-6)11(13)14/h2-4H,5H2,1H3
InChIKey
LOJNXJAUOTWCJE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
O=C(Cc1cc(c(cc1)Cl)[N+](=O)[O-])OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.300917
LogD (pH = 7.4)
2.300917
Log P
2.300917
Molar Refractivity
54.2642
Polarizability
20.53074
Polar Surface Area
72.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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