Molecule

ID:66613

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BrN₃O
Molecular Mass
244.0885
Exact Mass
243.00072396
Charge
0
InChI
InChI=1S/C8H10BrN3O/c9-6-3-11-8(12-4-6)13-7-1-2-10-5-7/h3-4,7,10H,1-2,5H2
InChIKey
OJLUWWFOZOXWOI-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(nc1)OC1CNCC1
Isomeric Smiles
c1(ncc(cn1)Br)OC1CNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.3008046
LogD (pH = 7.4)
-1.6831379
Log P
0.9234013
Molar Refractivity
52.0453
Polarizability
20.306519
Polar Surface Area
47.04
Rotatable Bonds
2
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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