Molecule

ID:77698

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₈BrNO₃
Molecular Mass
280.15882
Exact Mass
279.04700544
Charge
0
InChI
InChI=1S/C10H18BrNO3/c1-10(2,3)15-9(14)12-5-4-7(11)8(13)6-12/h7-8,13H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKey
KIWHIAGYBKVHMO-YUMQZZPRSA-N
Canonic Smiles
Br[C@H]1CCN(C[C@@H]1O)C(=O)OC(C)(C)C
Isomeric Smiles
N1(CC[C@@H]([C@H](C1)O)Br)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.7752695
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2581667
LogD (pH = 7.4)
1.2581664
Log P
1.2581667
Molar Refractivity
60.5444
Polarizability
23.817465
Polar Surface Area
49.77
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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