Molecule

ID:77349

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO₂
Molecular Mass
244.0852
Exact Mass
242.98949057
Charge
0
InChI
InChI=1S/C9H10BrNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKey
PEMUHKUIQHFMTH-QMMMGPOBSA-N
Canonic Smiles
N[C@H](C(=O)O)Cc1ccc(cc1)Br
Isomeric Smiles
O=C([C@H](Cc1ccc(cc1)Br)N)O
Calculated Properties
JChem
Acid pKa
1.2827027
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.41623425
LogD (pH = 7.4)
-0.41988605
Log P
-0.41624936
Molar Refractivity
52.7391
Polarizability
20.748407
Polar Surface Area
63.32
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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