Molecule

ID:90015

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO₃
Molecular Mass
201.60702
Exact Mass
201.0192708
Charge
0
InChI
InChI=1S/C8H8ClNO3/c1-2-13-8-5-6(9)3-4-7(8)10(11)12/h3-5H,2H2,1H3
InChIKey
YYQSMJVVERBZPU-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1OCC)Cl
Isomeric Smiles
[N+](=O)(c1c(cc(cc1)Cl)OCC)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7164114
LogD (pH = 7.4)
2.7164114
Log P
2.7164114
Molar Refractivity
48.3951
Polarizability
18.524866
Polar Surface Area
52.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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