Molecule

ID:43738

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O
Molecular Mass
234.68154
Exact Mass
234.05599066
Charge
0
InChI
InChI=1S/C12H11ClN2O/c1-15(2)8-9(7-14)12(16)10-5-3-4-6-11(10)13/h3-6,8H,1-2H3/b9-8+
InChIKey
SOZNEWYNLUEBPT-CMDGGOBGSA-N
Canonic Smiles
N#C/C(=C\N(C)C)/C(=O)c1ccccc1Cl
Isomeric Smiles
c1cccc(c1Cl)C(=O)/C(=C/N(C)C)/C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.290992
LogD (pH = 7.4)
2.291123
Log P
2.2911246
Molar Refractivity
64.6714
Polarizability
24.054632
Polar Surface Area
44.1
Rotatable Bonds
3
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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