Molecule

ID:27626

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO₃
Molecular Mass
213.61772
Exact Mass
213.0192708
Charge
0
InChI
InChI=1S/C9H8ClNO3/c1-13-8-4-9(14-2)7(11-5-12)3-6(8)10/h3-4H,1-2H3
InChIKey
COSVEXSXJCUYOT-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1cc(Cl)c(cc1OC)OC
Isomeric Smiles
c1c(c(cc(c1Cl)OC)OC)N=C=O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1715035
LogD (pH = 7.4)
2.1715035
Log P
2.1715035
Molar Refractivity
52.8612
Polarizability
19.662066
Polar Surface Area
47.89
Rotatable Bonds
3
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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