Molecule

ID:66632

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂BrN₃O
Molecular Mass
246.10438
Exact Mass
245.01637402
Charge
0
InChI
InChI=1S/C8H12BrN3O/c1-13-4-2-3-10-8-11-5-7(9)6-12-8/h5-6H,2-4H2,1H3,(H,10,11,12)
InChIKey
SBNPKLFQIZBHOS-UHFFFAOYSA-N
Canonic Smiles
COCCCNc1ncc(cn1)Br
Isomeric Smiles
c1(ncc(cn1)Br)NCCCOC
Calculated Properties
JChem
Acid pKa
15.65228
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9827217
LogD (pH = 7.4)
0.98303246
Log P
0.98303646
Molar Refractivity
56.3938
Polarizability
20.657772
Polar Surface Area
47.04
Rotatable Bonds
5
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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