Molecule

ID:31503

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₂
Molecular Mass
246.30492
Exact Mass
246.13682783
Charge
0
InChI
InChI=1S/C14H18N2O2/c1-10(2)14-15-11-6-3-4-7-12(11)16(14)9-5-8-13(17)18/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,18)
InChIKey
HOROAWFPYVLWPM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCn1c(nc2c1cccc2)C(C)C
Isomeric Smiles
c1(nc2c(n1CCCC(=O)O)cccc2)C(C)C
Calculated Properties
JChem
Acid pKa
4.666267
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5876813
LogD (pH = 7.4)
0.3130787
Log P
1.6251163
Molar Refractivity
69.0463
Polarizability
27.964937
Polar Surface Area
55.12
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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