Molecule

ID:70079

General Information
Structure
Molecular Formula
C₅H₉BrO
Molecular Mass
165.02836
Exact Mass
163.98367691
Charge
0
InChI
InChI=1S/C5H9BrO/c1-4(2)5(7)3-6/h4H,3H2,1-2H3
InChIKey
NNTPEAXKKUPBHQ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)C(C)C
Isomeric Smiles
C(C(=O)C(C)C)Br
Calculated Properties
JChem
Acid pKa
17.564735
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.072641
LogD (pH = 7.4)
2.072641
Log P
2.072641
Molar Refractivity
33.1329
Polarizability
12.843672
Polar Surface Area
17.07
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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