Molecule

ID:79040

General Information
Structure
Molecular Formula
C₉H₁₃Br₃N₄
Molecular Mass
416.93832
Exact Mass
413.86903244
Charge
0
InChI
InChI=1S/C9H13Br3N4/c1-6(15(2)3)13-4-5-16-9(12)7(10)8(11)14-16/h4-5H2,1-3H3
InChIKey
ZCSRCFBOIALIQA-UHFFFAOYSA-N
Canonic Smiles
CN(/C(=N/CCn1nc(c(c1Br)Br)Br)/C)C
Isomeric Smiles
n1(c(c(c(n1)Br)Br)Br)CC/N=C(/N(C)C)\C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.17086951
LogD (pH = 7.4)
-0.16527693
Log P
2.2445178
Molar Refractivity
88.0961
Polarizability
29.10989
Polar Surface Area
33.42
Rotatable Bonds
3
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
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