Molecule

ID:89116

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂BrNO₃
Molecular Mass
238.07908
Exact Mass
237.00005525
Charge
0
InChI
InChI=1S/C7H12BrNO3/c1-5(10)9-4-7(3-8)12-6(2)11/h7H,3-4H2,1-2H3,(H,9,10)/t7-/m0/s1
InChIKey
CRTDBNUWNGYKLS-ZETCQYMHSA-N
Canonic Smiles
BrC[C@H](OC(=O)C)CNC(=O)C
Isomeric Smiles
N(C[C@H](CBr)OC(=O)C)C(=O)C
Calculated Properties
JChem
Acid pKa
14.746544
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.14583693
LogD (pH = 7.4)
-0.14583671
Log P
-0.14583668
Molar Refractivity
46.8034
Polarizability
18.588682
Polar Surface Area
55.4
Rotatable Bonds
5
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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