Molecule

ID:50647

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₃
Molecular Mass
286.32572
Exact Mass
286.13174245
Charge
0
InChI
InChI=1S/C16H18N2O3/c1-11-8-13-12(6-5-7-19)10-18(14(13)17-9-11)15(20)21-16(2,3)4/h8-10,19H,7H2,1-4H3
InChIKey
DZEDBPVJQMROGU-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1cn(c2c1cc(C)cn2)C(=O)OC(C)(C)C
Isomeric Smiles
c1(cnc2c(c1)c(cn2C(=O)OC(C)(C)C)C#CCO)C
Calculated Properties
JChem
Acid pKa
14.064004
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.434772
LogD (pH = 7.4)
2.4347727
Log P
2.434773
Molar Refractivity
77.1287
Polarizability
30.729792
Polar Surface Area
64.35
Rotatable Bonds
4
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
No Data Available
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Molecule Details
References
Bioactivity
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