Molecule

ID:130711

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₆BrNO₃
Molecular Mass
420.34004
Exact Mass
419.1096057
Charge
0
InChI
InChI=1S/C21H26NO3.BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1
InChIKey
JRRNZNSGDSFFIR-UHFFFAOYSA-M
Canonic Smiles
O=C(C(c1ccccc1)(c1ccccc1)O)OC1CCC[N+](C1)(C)C.[Br-]
Isomeric Smiles
C[N+]1(CCCC(C1)OC(=O)C(c1ccccc1)(c1ccccc1)O)C.[Br-]
Calculated Properties
JChem
Acid pKa
11.047589
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.974663
LogD (pH = 7.4)
-0.9728341
Log P
-0.9746864
Molar Refractivity
109.3951
Polarizability
38.60378
Polar Surface Area
46.53
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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