Molecule

ID:131432

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₇NO₆
Molecular Mass
413.46358
Exact Mass
413.18383759
Charge
0
InChI
InChI=1S/C19H23NO2.C4H4O4/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14;5-3(6)1-2-4(7)8/h4-8,11-12,17H,9-10,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-;/m1./s1
InChIKey
TYNKKGLBKXZIHX-XLOMBBFOSA-N
Canonic Smiles
OC(=O)/C=C\C(=O)O.COc1cc2c(cc1OC)CCN(C[C@@H]2c1ccccc1)C
Isomeric Smiles
CN1CCc2cc(c(cc2[C@H](C1)c1ccccc1)OC)OC.C(=C\C(=O)O)\C(=O)O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.18336494
LogD (pH = 7.4)
1.7329122
Log P
3.4266264
Molar Refractivity
90.1583
Polarizability
34.824913
Polar Surface Area
21.7
Rotatable Bonds
5
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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