Molecule

ID:121420

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₃NO₆
Molecular Mass
361.38902
Exact Mass
361.15253746
Charge
0
InChI
InChI=1S/C17H21NO2.C2H2O4/c1-13(2)11-17(18-12-16-5-4-10-20-16)14-6-8-15(19-3)9-7-14;3-1(4)2(5)6/h4-10,17-18H,1,11-12H2,2-3H3;(H,3,4)(H,5,6)
InChIKey
RADQMQBZRBSZQC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.COc1ccc(cc1)C(CC(=C)C)NCc1ccco1
Isomeric Smiles
C(=O)(C(=O)O)O.c1(occc1)CNC(c1ccc(cc1)OC)CC(=C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0398828
LogD (pH = 7.4)
2.7732532
Log P
3.4816825
Molar Refractivity
80.6426
Polarizability
31.647518
Polar Surface Area
34.4
Rotatable Bonds
8
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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