Molecule

ID:75710

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrN₃
Molecular Mass
254.12638
Exact Mass
253.0214594
Charge
0
InChI
InChI=1S/C10H12BrN3/c1-10(2,3)7-8(11)14-6-4-5-12-9(14)13-7/h4-6H,1-3H3
InChIKey
YFMAMTCNEVARDR-UHFFFAOYSA-N
Canonic Smiles
Brc1n2cccnc2nc1C(C)(C)C
Isomeric Smiles
n12c(nc(c1Br)C(C)(C)C)nccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.207095
LogD (pH = 7.4)
2.2073069
Log P
2.2073097
Molar Refractivity
60.4883
Polarizability
22.548168
Polar Surface Area
30.19
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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