Molecule

ID:80933

General Information
Structure
Molecular Formula
C₁₅H₁₁BrN₄O₄
Molecular Mass
391.17624
Exact Mass
389.99636685
Charge
0
InChI
InChI=1S/C15H11BrN4O4/c16-12(8-11-4-2-1-3-5-11)10-17-18-14-7-6-13(19(21)22)9-15(14)20(23)24/h1-10,18H
InChIKey
RVLRHGCXCBZYRW-UHFFFAOYSA-N
Canonic Smiles
Br/C(=C\c1ccccc1)/C=N/Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)[N+](=O)[O-])N/N=C/C(=C/c1ccccc1)/Br)[O-]
Calculated Properties
JChem
Acid pKa
11.905538
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
5.1742
LogD (pH = 7.4)
5.175297
Log P
5.1759634
Molar Refractivity
96.1309
Polarizability
33.725018
Polar Surface Area
116.03
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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