Molecule

ID:12854

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄BrNO
Molecular Mass
196.08546
Exact Mass
195.02587607
Charge
0
InChI
InChI=1S/C6H13NO.BrH/c1-6(2,3)5(8)4-7;/h4,7H2,1-3H3;1H
InChIKey
LIYUMCZYZHRIML-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)C(C)(C)C.Br
Isomeric Smiles
C(C(=O)C(C)(C)C)N.Br
Calculated Properties
JChem
Acid pKa
16.937048
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.2612995
LogD (pH = 7.4)
0.42473763
Log P
0.9816864
Molar Refractivity
33.2569
Polarizability
13.379135
Polar Surface Area
43.09
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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