Molecule

ID:123729

General Information
Structure
Molecular Formula
C₁₁H₇ClN₂O
Molecular Mass
218.63908
Exact Mass
218.02469053
Charge
0
InChI
InChI=1S/C11H7ClN2O/c12-9-3-1-2-8-10(15)4-6-14(7-5-13)11(8)9/h1-4,6H,7H2
InChIKey
ZYKGLOWQNIRSDR-UHFFFAOYSA-N
Canonic Smiles
N#CCn1ccc(=O)c2c1c(Cl)ccc2
Isomeric Smiles
c12c(c(=O)ccn1CC#N)cccc2Cl
Calculated Properties
JChem
Acid pKa
16.52173
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9258392
LogD (pH = 7.4)
1.9258392
Log P
1.9258392
Molar Refractivity
59.1222
Polarizability
21.490149
Polar Surface Area
44.1
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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