Molecule

ID:10514

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅BrN₄O
Molecular Mass
287.1563
Exact Mass
286.04292312
Charge
0
InChI
InChI=1S/C10H15BrN4O/c11-9-7-12-10(13-8-9)15-3-1-14(2-4-15)5-6-16/h7-8,16H,1-6H2
InChIKey
ZZAGRUBMUDIADL-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ncc(cn1)Br
Isomeric Smiles
c1c(cnc(n1)N1CCN(CC1)CCO)Br
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.79322296
LogD (pH = 7.4)
0.6025659
Log P
0.76233554
Molar Refractivity
67.0621
Polarizability
25.03818
Polar Surface Area
52.49
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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