Molecule

ID:35531

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO
Molecular Mass
167.59234
Exact Mass
167.0137915
Charge
0
InChI
InChI=1S/C8H6ClNO/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3
InChIKey
UKTKKMZDESVUEE-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1ccc(c(c1)Cl)C
Isomeric Smiles
C(=Nc1cc(c(cc1)C)Cl)=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0002675
LogD (pH = 7.4)
3.0002675
Log P
3.0002675
Molar Refractivity
44.976
Polarizability
16.292946
Polar Surface Area
29.43
Rotatable Bonds
1
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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