Molecule
ID:66827
General Information
Molecular Formula
C₈H₁₀BrN₃O
Molecular Mass
244.0885
Exact Mass
243.00072396
Charge
0
InChI
InChI=1S/C8H10BrN3O/c9-7-5-10-6-8(11-7)12-1-3-13-4-2-12/h5-6H,1-4H2
InChIKey
OVLIISDBFJFQQH-UHFFFAOYSA-N
Canonic Smiles
Brc1cncc(n1)N1CCOCC1
Isomeric Smiles
N1(CCOCC1)c1cncc(n1)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.9961746
LogD (pH = 7.4)
0.99617654
Log P
0.99617654
Molar Refractivity
54.0258
Polarizability
20.011822
Polar Surface Area
38.25
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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