Molecule

ID:80081

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO₄
Molecular Mass
217.60642
Exact Mass
217.01418542
Charge
0
InChI
InChI=1S/C8H8ClNO4/c1-13-7-4-6(10(11)12)8(14-2)3-5(7)9/h3-4H,1-2H3
InChIKey
ORLPGMKKCAEWOW-UHFFFAOYSA-N
Canonic Smiles
COc1cc([N+](=O)[O-])c(cc1Cl)OC
Isomeric Smiles
[N+](=O)(c1cc(c(cc1OC)Cl)OC)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.2019322
LogD (pH = 7.4)
2.2019322
Log P
2.2019322
Molar Refractivity
51.1139
Polarizability
19.287073
Polar Surface Area
64.28
Rotatable Bonds
3
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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