Molecule
ID:80179
General Information
Molecular Formula
C₁₀H₁₃BrN₄O₃
Molecular Mass
317.13922
Exact Mass
316.0171023
Charge
0
InChI
InChI=1S/C10H13BrN4O3/c1-5(16)4-15-6-7(12-9(15)11)13(2)10(18)14(3)8(6)17/h5,16H,4H2,1-3H3
InChIKey
BTGVISSLGNVKTR-UHFFFAOYSA-N
Canonic Smiles
CC(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)C
Calculated Properties
JChem
Acid pKa
15.161269
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.24489453
LogD (pH = 7.4)
0.24489453
Log P
0.24489453
Molar Refractivity
68.1671
Polarizability
25.310165
Polar Surface Area
78.67
Rotatable Bonds
2
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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