Molecule
ID:80175
General Information
Molecular Formula
C₁₅H₁₃BrN₄O₃
Molecular Mass
377.19272
Exact Mass
376.0171023
Charge
0
InChI
InChI=1S/C15H13BrN4O3/c1-18-12-11(13(22)19(2)15(18)23)20(14(16)17-12)8-10(21)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKey
MKJGMEXOOHWBCF-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
Isomeric Smiles
n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CC(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.014573
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.7506438
LogD (pH = 7.4)
1.7506438
Log P
1.7506438
Molar Refractivity
87.3577
Polarizability
32.388294
Polar Surface Area
75.51
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
No Data Available
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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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