Molecule

ID:83709

General Information
Structure
Molecular Formula
C₁₆H₁₀BrN₃O₃
Molecular Mass
372.1729
Exact Mass
370.9905532
Charge
0
InChI
InChI=1S/C16H10BrN3O3/c17-14-12-9-5-4-8-11(12)13(20(22)23)15(18-14)19-16(21)10-6-2-1-3-7-10/h1-9H,(H,18,19,21)
InChIKey
LDXQRAUCKOQVEV-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)Nc1nc(Br)c2c(c1[N+](=O)[O-])cccc2
Isomeric Smiles
n1c(c2ccccc2c(c1NC(=O)c1ccccc1)[N+](=O)[O-])Br
Calculated Properties
JChem
Acid pKa
7.318639
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.339435
LogD (pH = 7.4)
4.027381
Log P
4.345651
Molar Refractivity
91.988
Polarizability
34.243183
Polar Surface Area
87.81
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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