Molecule
ID:119348
General Information
Molecular Formula
C₉H₁₂Br₂N₄O₂
Molecular Mass
368.02518
Exact Mass
365.93269964
Charge
0
InChI
InChI=1S/C9H11BrN4O2.BrH/c1-4(2)14-5-6(11-8(14)10)13(3)9(16)12-7(5)15;/h4H,1-3H3,(H,12,15,16);1H
InChIKey
LJVFQKDPSZJUMF-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)n(c2c1n(C(C)C)c(n2)Br)C.Br
Isomeric Smiles
c12c(c(=O)[nH]c(=O)n2C)n(c(n1)Br)C(C)C.Br
Calculated Properties
JChem
Acid pKa
9.218644
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0680463
LogD (pH = 7.4)
1.0616593
Log P
1.0681285
Molar Refractivity
61.7267
Polarizability
22.794914
Polar Surface Area
67.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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