Molecule

ID:101999

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrNO₃
Molecular Mass
286.12188
Exact Mass
285.00005525
Charge
0
InChI
InChI=1S/C11H12BrNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKey
LDCUXIARELPUCD-JTQLQIEISA-N
Canonic Smiles
OC(=O)[C@H](Cc1ccc(cc1)Br)NC(=O)C
Isomeric Smiles
[C@H](C(=O)O)(NC(=O)C)Cc1ccc(Br)cc1
Calculated Properties
JChem
Acid pKa
3.0608027
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7416551
LogD (pH = 7.4)
-1.8017015
Log P
1.6652143
Molar Refractivity
62.1829
Polarizability
24.18515
Polar Surface Area
66.4
Rotatable Bonds
4
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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