Molecule

ID:43161

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀BrN₃O
Molecular Mass
232.0778
Exact Mass
231.00072396
Charge
0
InChI
InChI=1S/C7H10BrN3O/c1-4-9-6(11(2)3)5(8)7(12)10-4/h1-3H3,(H,9,10,12)
InChIKey
PJNLLXKFEPHNDT-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(N(C)C)c(c(n1)O)Br
Isomeric Smiles
c1(c(c(nc(n1)C)O)Br)N(C)C
Calculated Properties
JChem
Acid pKa
11.078972
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5020838
LogD (pH = 7.4)
2.5020826
Log P
2.5021722
Molar Refractivity
52.006
Polarizability
18.719185
Polar Surface Area
49.25
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
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Molecule Details
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References
Bioactivity
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