Molecule

ID:4046

General Information
Structure
Molecular Formula
C₁₅H₁₈N₂O₃
Molecular Mass
274.31502
Exact Mass
274.13174245
Charge
0
InChI
InChI=1S/C15H18N2O3/c1-5-20-15(18)14-10(2)16-17(11(14)3)12-6-8-13(19-4)9-7-12/h6-9H,5H2,1-4H3
InChIKey
ZDSXCFSUGVAQSB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)nn(c1C)c1ccc(cc1)OC
Isomeric Smiles
O=C(OCC)c1c(C)nn(c1C)c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5924761
LogD (pH = 7.4)
2.5926077
Log P
2.5926094
Molar Refractivity
77.398
Polarizability
29.713392
Polar Surface Area
53.35
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.88
LOG S
-3.08
Solubility (Water)
2.31e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation