Molecule

ID:33710

General Information
Structure
Molecular Formula
C₁₆H₁₈N₂O₃
Molecular Mass
286.32572
Exact Mass
286.13174245
Charge
0
InChI
InChI=1S/C16H18N2O3/c1-11-8-12(2)18(17-11)10-14-9-13(5-7-16(19)20)4-6-15(14)21-3/h4-9H,10H2,1-3H3,(H,19,20)/b7-5+
InChIKey
CKKUVVHLVILXIU-FNORWQNLSA-N
Canonic Smiles
COc1ccc(cc1Cn1nc(cc1C)C)/C=C/C(=O)O
Isomeric Smiles
n1(nc(cc1C)C)Cc1c(ccc(/C=C/C(=O)O)c1)OC
Calculated Properties
JChem
Acid pKa
3.8557813
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.67212516
LogD (pH = 7.4)
-0.8387763
Log P
1.9139477
Molar Refractivity
92.7803
Polarizability
30.401869
Polar Surface Area
64.35
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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