Molecule

ID:85112

General Information
Structure
MolImage
Molecular Formula
C₁₀H₂₀BrNO
Molecular Mass
250.1759
Exact Mass
249.07282627
Charge
0
InChI
InChI=1S/C10H20BrNO/c1-9(2,3)7(11)8(13)12-10(4,5)6/h7H,1-6H3,(H,12,13)
InChIKey
HFBXIPPQGIROOF-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C(C)(C)C)Br)NC(C)(C)C
Isomeric Smiles
N(C(=O)C(C(C)(C)C)Br)C(C)(C)C
Calculated Properties
JChem
Acid pKa
13.492885
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8044467
LogD (pH = 7.4)
2.8044465
Log P
2.8044467
Molar Refractivity
58.7925
Polarizability
23.053146
Polar Surface Area
29.1
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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