Molecule

ID:71390

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrN₃O
Molecular Mass
282.13648
Exact Mass
281.01637402
Charge
0
InChI
InChI=1S/C11H12BrN3O/c12-7-5-9-10(13-6-7)14-11(16)15(9)8-3-1-2-4-8/h5-6,8H,1-4H2,(H,13,14,16)
InChIKey
ZVWUCCKPQWUUHF-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)n(C1CCCC1)c(=O)[nH]2
Isomeric Smiles
c1(=O)[nH]c2c(n1C1CCCC1)cc(cn2)Br
Calculated Properties
JChem
Acid pKa
10.67931
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6906111
LogD (pH = 7.4)
2.690431
Log P
2.6906483
Molar Refractivity
65.3033
Polarizability
24.236675
Polar Surface Area
45.23
Rotatable Bonds
1
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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