Molecule

ID:6949

General Information
Structure
Molecular Formula
C₁₂H₉NO
Molecular Mass
183.20596
Exact Mass
183.06841391
Charge
0
InChI
InChI=1S/C12H9NO/c1-14-12-5-4-10-6-9(8-13)2-3-11(10)7-12/h2-7H,1H3
InChIKey
SWEFYGCKCMJSPD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)ccc(c2)C#N
Isomeric Smiles
c1(ccc2c(c1)ccc(c2)C#N)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6611476
LogD (pH = 7.4)
2.6611476
Log P
2.6611476
Molar Refractivity
54.693
Polarizability
22.242205
Polar Surface Area
33.02
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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