Molecule

ID:80195

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrN₅O₂
Molecular Mass
342.19174
Exact Mass
341.04873678
Charge
0
InChI
InChI=1S/C12H16BrN5O2/c1-15-9-8(10(19)16(2)12(15)20)18-6-3-5-17(7-4-13)11(18)14-9/h3-7H2,1-2H3
InChIKey
QESMZTQFUCEHFT-UHFFFAOYSA-N
Canonic Smiles
BrCCN1CCCn2c1nc1c2c(=O)n(c(=O)n1C)C
Isomeric Smiles
n1c2N(CCCn2c2c1n(c(=O)n(c2=O)C)C)CCBr
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.9850679
LogD (pH = 7.4)
0.98506814
Log P
0.9850682
Molar Refractivity
78.9563
Polarizability
28.492067
Polar Surface Area
61.68
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
Navigation
9-(2-bromoethyl)-1,3-dimethyl-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione|9-(2-bromoethyl)-1,3-dimethyl-6H,7H,8H-pyrimido[1,2-g]purine-2,4-dione|9-(2-bromoethyl)-1,3-dimethyl-1,2,3,4,6,7... | Molfinder