Molecule

ID:42758

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClNO
Molecular Mass
179.60304
Exact Mass
179.0137915
Charge
0
InChI
InChI=1S/C9H6ClNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
InChIKey
IUDFNNHFARLIPF-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1cccc(c1)Cl
Isomeric Smiles
c1cc(cc(c1)C(=O)CC#N)Cl
Calculated Properties
JChem
Acid pKa
12.903323
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0851152
LogD (pH = 7.4)
2.085114
Log P
2.0851154
Molar Refractivity
46.589
Polarizability
17.63238
Polar Surface Area
40.86
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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