Molecule

ID:28329

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BrN₅
Molecular Mass
298.18224
Exact Mass
297.05890754
Charge
0
InChI
InChI=1S/C11H16BrN5/c1-6-10(12)8(3)16(14-6)5-17-9(4)11(13)7(2)15-17/h5,13H2,1-4H3
InChIKey
ZHQFPYOFDZTGEE-UHFFFAOYSA-N
Canonic Smiles
Nc1c(C)nn(c1C)Cn1nc(c(c1C)Br)C
Isomeric Smiles
n1(nc(c(c1C)Br)C)Cn1nc(c(c1C)N)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3413244
LogD (pH = 7.4)
1.3424629
Log P
1.3424774
Molar Refractivity
94.5689
Polarizability
26.358791
Polar Surface Area
61.66
Rotatable Bonds
2
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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