Molecule

ID:12689

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₂O₂
Molecular Mass
282.33702
Exact Mass
282.13682783
Charge
0
InChI
InChI=1S/C17H18N2O2/c1-11-7-8-12(2)19(11)16(17(20)21)9-13-10-18-15-6-4-3-5-14(13)15/h3-8,10,16,18H,9H2,1-2H3,(H,20,21)
InChIKey
FFVXPJBRPKYVDG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(n1c(C)ccc1C)Cc1c[nH]c2c1cccc2
Isomeric Smiles
c1cc(n(c1C)C(C(=O)O)Cc1c2c([nH]c1)cccc2)C
Calculated Properties
JChem
Acid pKa
4.567934
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.4987679
LogD (pH = 7.4)
0.72450286
Log P
3.4777646
Molar Refractivity
82.2969
Polarizability
32.402225
Polar Surface Area
58.02
Rotatable Bonds
4
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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