Molecule

ID:44911

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrN₃O
Molecular Mass
258.11508
Exact Mass
257.01637402
Charge
0
InChI
InChI=1S/C9H12BrN3O/c10-7-5-8(11)9(12-6-7)13-1-3-14-4-2-13/h5-6H,1-4,11H2
InChIKey
BOWIGXGIQUXHAR-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)N)N1CCOCC1
Isomeric Smiles
c1(cnc(c(c1)N)N1CCOCC1)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0477394
LogD (pH = 7.4)
1.1774464
Log P
1.179401
Molar Refractivity
60.0409
Polarizability
21.937529
Polar Surface Area
51.38
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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