Molecule

ID:14950

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BrN₂O₂
Molecular Mass
247.08914
Exact Mass
246.0003896
Charge
0
InChI
InChI=1S/C8H11BrN2O2/c1-5-8(9)6(2)11(10-5)4-3-7(12)13/h3-4H2,1-2H3,(H,12,13)
InChIKey
QTOFWFGESPQEHM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1nc(c(c1C)Br)C
Isomeric Smiles
n1(nc(c(c1C)Br)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.326111
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0744497
LogD (pH = 7.4)
-2.2319155
Log P
0.8013552
Molar Refractivity
63.1094
Polarizability
19.733517
Polar Surface Area
55.12
Rotatable Bonds
3
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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