Molecule

ID:33034

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BrN₃O
Molecular Mass
312.20552
Exact Mass
311.06332421
Charge
0
InChI
InChI=1S/C13H18BrN3O/c1-13(2,3)12(18)17-6-5-16(4)11-10(17)7-9(14)8-15-11/h7-8H,5-6H2,1-4H3
InChIKey
BBQDRJOVGXTXHL-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)N(CCN2C)C(=O)C(C)(C)C
Isomeric Smiles
c1(cnc2c(c1)N(CCN2C)C(=O)C(C)(C)C)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.945269
LogD (pH = 7.4)
2.9564705
Log P
2.9566152
Molar Refractivity
75.9783
Polarizability
28.581635
Polar Surface Area
36.44
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
No Data Available
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Molecule Details
References
Bioactivity
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