Molecule
ID:80180
General Information
Molecular Formula
C₁₁H₁₅BrN₄O₃
Molecular Mass
331.1658
Exact Mass
330.03275236
Charge
0
InChI
InChI=1S/C11H15BrN4O3/c1-4-6(17)5-16-7-8(13-10(16)12)14(2)11(19)15(3)9(7)18/h6,17H,4-5H2,1-3H3
InChIKey
YEMXJLIZWCYLAX-UHFFFAOYSA-N
Canonic Smiles
CCC(Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C)O
Isomeric Smiles
n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CC(O)CC
Calculated Properties
JChem
Acid pKa
14.779581
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.76741695
LogD (pH = 7.4)
0.7674169
Log P
0.76741695
Molar Refractivity
72.6911
Polarizability
27.10501
Polar Surface Area
78.67
Rotatable Bonds
3
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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