Molecule

ID:89706

General Information
Structure
Molecular Formula
C₇H₄ClN
Molecular Mass
137.56636
Exact Mass
137.00322681
Charge
0
InChI
InChI=1S/C7H4ClN/c1-2-7-4-3-6(8)5-9-7/h1,3-5H
InChIKey
MDWHTKFYMVXXFX-UHFFFAOYSA-N
Canonic Smiles
C#Cc1ccc(cn1)Cl
Isomeric Smiles
n1c(ccc(c1)Cl)C#C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.8962367
LogD (pH = 7.4)
1.8963028
Log P
1.8963037
Molar Refractivity
33.5062
Polarizability
13.887066
Polar Surface Area
12.89
Rotatable Bonds
0
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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