Molecule

ID:96033

General Information
Structure
Molecular Formula
C₁₂H₁₇BrFNO₂
Molecular Mass
306.1712832
Exact Mass
305.04266901
Charge
0
InChI
InChI=1S/C12H17FNO2.BrH/c1-14(2)7-8-16-12(15,9-14)10-3-5-11(13)6-4-10;/h3-6,15H,7-9H2,1-2H3;1H/q+1;/p-1
InChIKey
WSHAAWFOAAKRNQ-UHFFFAOYSA-M
Canonic Smiles
OC1(OCC[N+](C1)(C)C)c1ccc(cc1)F.[Br-]
Isomeric Smiles
[N+]1(CC(c2ccc(cc2)F)(OCC1)O)(C)C.[Br-]
Calculated Properties
JChem
Acid pKa
9.638287
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.45281
LogD (pH = 7.4)
-2.4084456
Log P
-2.4534094
Molar Refractivity
70.9427
Polarizability
23.09791
Polar Surface Area
29.46
Rotatable Bonds
1
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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