Molecule

ID:64200

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BrN₃O
Molecular Mass
244.0885
Exact Mass
243.00072396
Charge
0
InChI
InChI=1S/C8H10BrN3O/c9-7-5-10-8(11-6-7)12-1-3-13-4-2-12/h5-6H,1-4H2
InChIKey
CEXBOCXKAGPRHD-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(nc1)N1CCOCC1
Isomeric Smiles
c1(N2CCOCC2)ncc(cn1)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.3866371
LogD (pH = 7.4)
1.3868152
Log P
1.3868175
Molar Refractivity
53.7942
Polarizability
19.966763
Polar Surface Area
38.25
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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