Molecule

ID:124843

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₂
Molecular Mass
228.24658
Exact Mass
228.08987763
Charge
0
InChI
InChI=1S/C13H12N2O2/c1-17-10-3-4-12-11(9-10)13(16)5-8-15(12)7-2-6-14/h3-5,8-9H,2,7H2,1H3
InChIKey
JJHMIVORYZTTMG-UHFFFAOYSA-N
Canonic Smiles
N#CCCn1ccc(=O)c2c1ccc(c2)OC
Isomeric Smiles
c12c(n(ccc1=O)CCC#N)ccc(c2)OC
Calculated Properties
JChem
Acid pKa
16.589333
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.4010323
LogD (pH = 7.4)
1.4011347
Log P
1.401136
Molar Refractivity
65.48
Polarizability
23.958418
Polar Surface Area
53.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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