Molecule

ID:128909

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₄NO₄+
Molecular Mass
342.40886
Exact Mass
342.17053325
Charge
1
InChI
InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1
InChIKey
RBBVPNQTBKHOEQ-KKSFZXQISA-O
Canonic Smiles
COc1cc2C[N@+]3(C)CCc4c([C@@H]3Cc2cc1O)cc(c(c4)OC)O
Isomeric Smiles
O(c1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(O)c3)CC[N@+]1(C2)C)C
Calculated Properties
JChem
Acid pKa
7.030916
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.4821284
LogD (pH = 7.4)
0.6928924
Log P
-1.30615
Molar Refractivity
108.3045
Polarizability
37.04325
Polar Surface Area
58.92
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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