Molecule

ID:84126

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈BrClN₂O₄
Molecular Mass
371.57062
Exact Mass
369.93559643
Charge
0
InChI
InChI=1S/C13H8BrClN2O4/c14-7-1-4-12(18)9(5-7)13(19)16-8-2-3-10(15)11(6-8)17(20)21/h1-6,18H,(H,16,19)
InChIKey
KLYRIESLLBGPBL-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)Nc1ccc(c(c1)[N+](=O)[O-])Cl)O
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)NC(=O)c1c(ccc(c1)Br)O)Cl)[O-]
Calculated Properties
JChem
Acid pKa
7.478043
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.069843
LogD (pH = 7.4)
3.8129594
Log P
4.074347
Molar Refractivity
83.3247
Polarizability
30.367064
Polar Surface Area
95.15
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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