Molecule

ID:41275

General Information
Structure
Molecular Formula
C₈H₈ClNO
Molecular Mass
169.60822
Exact Mass
169.02944156
Charge
0
InChI
InChI=1S/C8H8ClNO/c1-6(10-11)7-2-4-8(9)5-3-7/h2-5,11H,1H3/b10-6-
InChIKey
KAXTWDXRCMICEQ-POHAHGRESA-N
Canonic Smiles
O/N=C(\c1ccc(cc1)Cl)/C
Isomeric Smiles
C(=N\O)(\c1ccc(cc1)Cl)/C
Calculated Properties
JChem
Acid pKa
8.025541
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1430633
LogD (pH = 7.4)
2.0525348
Log P
2.1444178
Molar Refractivity
45.0873
Polarizability
17.288464
Polar Surface Area
32.59
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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