Molecule

ID:12889

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₂
Molecular Mass
246.30492
Exact Mass
246.13682783
Charge
0
InChI
InChI=1S/C14H18N2O2/c1-10-3-4-13-11(7-10)8-12(14(18)16-13)9-15-5-2-6-17/h3-4,7-8,15,17H,2,5-6,9H2,1H3,(H,16,18)
InChIKey
NDHUHDYGQMILBJ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2cc(CNCCCO)c(=O)[nH]c2cc1
Isomeric Smiles
c1(ccc2c(c1)cc(c(=O)[nH]2)CNCCCO)C
Calculated Properties
JChem
Acid pKa
13.8692255
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.9970037
LogD (pH = 7.4)
-0.39209768
Log P
0.9208994
Molar Refractivity
74.042
Polarizability
27.424887
Polar Surface Area
61.36
Rotatable Bonds
5
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
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Molecule Details
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References
Bioactivity
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