Molecule

ID:84072

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₈BrNO₂
Molecular Mass
418.36722
Exact Mass
417.13034114
Charge
0
InChI
InChI=1S/C22H28NO2.BrH/c1-18-16-23(14-6-3-7-15-23)17-22(24,25-18)21-12-10-20(11-13-21)19-8-4-2-5-9-19;/h2,4-5,8-13,18,24H,3,6-7,14-17H2,1H3;1H/q+1;/p-1
InChIKey
PWCRLHPSZJUJOP-UHFFFAOYSA-M
Canonic Smiles
CC1C[N+]2(CCCCC2)CC(O1)(O)c1ccc(cc1)c1ccccc1.[Br-]
Isomeric Smiles
[N+]12(CC(c3ccc(cc3)c3ccccc3)(OC(C1)C)O)CCCCC2.[Br-]
Calculated Properties
JChem
Acid pKa
9.651297
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.31863678
LogD (pH = 7.4)
0.36176366
Log P
0.31805506
Molar Refractivity
112.4233
Polarizability
41.055923
Polar Surface Area
29.46
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
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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