Molecule

ID:134607

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClNO
Molecular Mass
169.60822
Exact Mass
169.02944156
Charge
0
InChI
InChI=1S/C8H8ClNO/c1-6-3-2-4-7(9)8(6)10-5-11/h2-5H,1H3,(H,10,11)
InChIKey
LQFYPTOAUKUFRD-UHFFFAOYSA-N
Canonic Smiles
O=CNc1c(C)cccc1Cl
Isomeric Smiles
Cc1cccc(c1NC=O)Cl
Calculated Properties
JChem
Acid pKa
13.553027
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2797236
LogD (pH = 7.4)
2.2797232
Log P
2.2797236
Molar Refractivity
46.2765
Polarizability
17.02304
Polar Surface Area
29.1
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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