Molecule

ID:25222

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁NO₃
Molecular Mass
299.36424
Exact Mass
299.15214354
Charge
0
InChI
InChI=1S/C18H21NO3/c1-18(17(21)22-2)10-13(11-20)16(19-18)15-9-5-7-12-6-3-4-8-14(12)15/h3-9,13,16,19-20H,10-11H2,1-2H3
InChIKey
YEUSQFHHKCASSY-UHFFFAOYSA-N
Canonic Smiles
OCC1CC(NC1c1cccc2c1cccc2)(C)C(=O)OC
Isomeric Smiles
N1C(C(=O)OC)(CC(C1c1c2c(ccc1)cccc2)CO)C
Calculated Properties
JChem
Acid pKa
15.40717
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7455399
LogD (pH = 7.4)
2.0873
Log P
2.2250865
Molar Refractivity
84.5812
Polarizability
34.758125
Polar Surface Area
58.56
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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