Molecule

ID:82776

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO
Molecular Mass
185.22184
Exact Mass
185.08406398
Charge
0
InChI
InChI=1S/C12H11NO/c1-4-12(2,3)14-11-7-5-10(9-13)6-8-11/h1,5-8H,2-3H3
InChIKey
BJBUSSBIFHSXBR-UHFFFAOYSA-N
Canonic Smiles
C#CC(Oc1ccc(cc1)C#N)(C)C
Isomeric Smiles
N#Cc1ccc(cc1)OC(C#C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5969055
LogD (pH = 7.4)
2.5969055
Log P
2.5969055
Molar Refractivity
54.88
Polarizability
20.94656
Polar Surface Area
33.02
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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