Molecule
ID:80187
General Information
Molecular Formula
C₁₄H₁₂BrN₅O₄
Molecular Mass
394.18018
Exact Mass
393.00726589
Charge
0
InChI
InChI=1S/C14H12BrN5O4/c1-17-11-10(12(21)18(2)14(17)22)19(13(15)16-11)7-8-3-5-9(6-4-8)20(23)24/h3-6H,7H2,1-2H3
InChIKey
IVNJVHCRNSNINV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
Isomeric Smiles
n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)Cc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.1828787
LogD (pH = 7.4)
2.1828787
Log P
2.1828787
Molar Refractivity
89.3933
Polarizability
32.43191
Polar Surface Area
104.26
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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