Molecule

ID:41707

General Information
Structure
Molecular Formula
C₁₂H₁₀ClNO₂
Molecular Mass
235.6663
Exact Mass
235.04000625
Charge
0
InChI
InChI=1S/C12H10ClNO2/c1-2-16-12(15)10(8-14)7-9-3-5-11(13)6-4-9/h3-7H,2H2,1H3/b10-7-
InChIKey
KLUDCHZOLVGLQF-YFHOEESVSA-N
Canonic Smiles
CCOC(=O)/C(=C\c1ccc(cc1)Cl)/C#N
Isomeric Smiles
c1cc(ccc1Cl)/C=C(\C(=O)OCC)/C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.288025
LogD (pH = 7.4)
3.288025
Log P
3.288025
Molar Refractivity
62.436
Polarizability
23.694973
Polar Surface Area
50.09
Rotatable Bonds
4
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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