Molecule

ID:651

General Information
Structure
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Molecular Formula
C₂₂H₂₆BrNO₃
Molecular Mass
432.35074
Exact Mass
431.1096057
Charge
0
InChI
InChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1
InChIKey
GKEGFOKQMZHVOW-UHFFFAOYSA-M
Canonic Smiles
O=C(C(c1ccccc1)(c1ccccc1)O)OC1C[N+]2(C)CCC1CC2.[Br-]
Isomeric Smiles
O(C1C2CC[N+](C1)(CC2)C)C(=O)C(O)(c1ccccc1)c1ccccc1.[Br-]
Calculated Properties
JChem
Acid pKa
11.047503
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0832231
LogD (pH = 7.4)
-1.0813938
Log P
-1.0832465
Molar Refractivity
112.1351
Polarizability
39.71553
Polar Surface Area
46.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.5
LOG S
-6.01
Solubility (Water)
3.77e-04 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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