Molecule

ID:124726

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BrN₂O₂
Molecular Mass
247.08914
Exact Mass
246.0003896
Charge
0
InChI
InChI=1S/C8H11BrN2O2/c1-4(2)3-5-6(9)7(8(12)13)11-10-5/h4H,3H2,1-2H3,(H,10,11)(H,12,13)
InChIKey
MKXAFJVHUHMBSO-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1n[nH]c(c1Br)C(=O)O)C
Isomeric Smiles
c1(c(c(n[nH]1)CC(C)C)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4013987
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.092057854
LogD (pH = 7.4)
-1.2170172
Log P
2.1872602
Molar Refractivity
52.8699
Polarizability
19.789894
Polar Surface Area
65.98
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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