Molecule

ID:88818

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-2-3-4-12-14-15-13(17-12)11-7-5-10(9-16)6-8-11/h5-9H,2-4H2,1H3
InChIKey
VKYAZDXRAUCPES-UHFFFAOYSA-N
Canonic Smiles
CCCCc1nnc(o1)c1ccc(cc1)C=O
Isomeric Smiles
n1c(oc(n1)c1ccc(cc1)C=O)CCCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.404696
LogD (pH = 7.4)
2.404696
Log P
2.404696
Molar Refractivity
76.9388
Polarizability
24.896832
Polar Surface Area
55.99
Rotatable Bonds
5
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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