Molecule

ID:81745

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀BrN₃O
Molecular Mass
232.0778
Exact Mass
231.00072396
Charge
0
InChI
InChI=1S/C7H10BrN3O/c1-5(8)7(12)10-6-3-4-9-11(6)2/h3-5H,1-2H3,(H,10,12)
InChIKey
BMSHIAGZLYWTTM-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Br)C)Nc1ccnn1C
Isomeric Smiles
N(c1ccnn1C)C(=O)C(Br)C
Calculated Properties
JChem
Acid pKa
13.22747
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.019627
LogD (pH = 7.4)
1.0197089
Log P
1.0197105
Molar Refractivity
61.3083
Polarizability
18.521263
Polar Surface Area
46.92
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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