Molecule

ID:35933

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO₂
Molecular Mass
183.59174
Exact Mass
183.00870612
Charge
0
InChI
InChI=1S/C8H6ClNO2/c1-12-8-3-2-6(10-5-11)4-7(8)9/h2-4H,1H3
InChIKey
XYRDQHNCDBDNSF-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1ccc(c(c1)Cl)OC
Isomeric Smiles
C(=Nc1cc(c(cc1)OC)Cl)=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3291748
LogD (pH = 7.4)
2.3291748
Log P
2.3291748
Molar Refractivity
46.398
Polarizability
17.108965
Polar Surface Area
38.66
Rotatable Bonds
2
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
References
Bioactivity
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