Molecule

ID:85318

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈BrNO
Molecular Mass
272.18142
Exact Mass
271.0571762
Charge
0
InChI
InChI=1S/C12H18NO.BrH/c1-10(14)12-7-5-11(6-8-12)9-13(2,3)4;/h5-8H,9H2,1-4H3;1H/q+1;/p-1
InChIKey
IHVODKCBPBBZSU-UHFFFAOYSA-M
Canonic Smiles
CC(=O)c1ccc(cc1)C[N+](C)(C)C.[Br-]
Isomeric Smiles
[N+](Cc1ccc(cc1)C(=O)C)(C)(C)C.[Br-]
Calculated Properties
JChem
Acid pKa
16.031462
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-2.6900465
LogD (pH = 7.4)
-2.6900465
Log P
-2.6900465
Molar Refractivity
70.9171
Polarizability
22.895206
Polar Surface Area
17.07
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
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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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