Molecule

ID:9694

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN
Molecular Mass
165.61952
Exact Mass
165.03452694
Charge
0
InChI
InChI=1S/C9H8ClN/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6H,3,5H2
InChIKey
MMTXIUJWFHJGBA-UHFFFAOYSA-N
Canonic Smiles
N#CCCc1ccccc1Cl
Isomeric Smiles
c1ccc(c(c1)CCC#N)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7175562
LogD (pH = 7.4)
2.7175562
Log P
2.7175562
Molar Refractivity
45.7507
Polarizability
17.554813
Polar Surface Area
23.79
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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