Molecule

ID:130433

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₃N₂O₂+
Molecular Mass
369.52032
Exact Mass
369.25420331
Charge
1
InChI
InChI=1S/C23H33N2O2/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3/q+1/t13-,14-,17-,18-,19?,20-,21+,22+,23+,25?/m0/s1
InChIKey
UAUHEPXILIZYCU-UUEXUKNBSA-N
Canonic Smiles
CCC[N+]12[C@H]3C[C@@]45[C@H]([C@@H]2C[C@@H](C3[C@H]4O)[C@@H]([C@H]1O)CC)N(C)c1c5cccc1
Isomeric Smiles
O[C@@H]1C2[C@@H]3C[C@@]41c1ccccc1N(C)[C@H]4[C@@H]1C[C@@H]2[C@H](CC)[C@@H](O)[N+]31CCC
Calculated Properties
JChem
Acid pKa
12.014543
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4321964
LogD (pH = 7.4)
-1.4319981
Log P
-1.4321985
Molar Refractivity
117.752
Polarizability
41.749886
Polar Surface Area
43.7
Rotatable Bonds
3
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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