Molecule

ID:10822

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₂
Molecular Mass
246.30492
Exact Mass
246.13682783
Charge
0
InChI
InChI=1S/C14H18N2O2/c1-14(2)9-10-5-3-4-6-11(10)13(16-14)15-8-7-12(17)18/h3-6H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKey
KHJUAUGETKHIEI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNC1=NC(C)(C)Cc2c1cccc2
Isomeric Smiles
N1=C(c2c(CC1(C)C)cccc2)NCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.0058937
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.19079176
LogD (pH = 7.4)
0.20032874
Log P
0.20112348
Molar Refractivity
70.1375
Polarizability
26.615498
Polar Surface Area
61.69
Rotatable Bonds
3
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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