Molecule

ID:36887

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₂O
Molecular Mass
208.64426
Exact Mass
208.0403406
Charge
0
InChI
InChI=1S/C10H9ClN2O/c1-7-8(11)3-2-4-9(7)13-10(14)5-6-12/h2-4H,5H2,1H3,(H,13,14)
InChIKey
ZGAKHZVQUKMFOI-UHFFFAOYSA-N
Canonic Smiles
Cc1c(NC(=O)CC#N)cccc1Cl
Isomeric Smiles
c1(c(cccc1Cl)NC(=O)CC#N)C
Calculated Properties
JChem
Acid pKa
9.050914
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2784777
LogD (pH = 7.4)
2.2690134
Log P
2.2785995
Molar Refractivity
56.0904
Polarizability
20.552858
Polar Surface Area
52.89
Rotatable Bonds
2
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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