Molecule

ID:4631

General Information
Structure
Molecular Formula
C₁₅H₁₂Br₂N₂O₄
Molecular Mass
444.07478
Exact Mass
441.91638087
Charge
0
InChI
InChI=1S/C15H12Br2N2O4/c1-23-10-4-2-8(3-5-10)15(22)19-18-7-9-6-11(16)14(21)12(17)13(9)20/h2-7,20-21H,1H3,(H,19,22)/b18-7+
InChIKey
BMGXNERTVNWBJG-CNHKJKLMSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)N/N=C/c1cc(Br)c(c(c1O)Br)O
Isomeric Smiles
COc1ccc(cc1)C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O
Calculated Properties
JChem
Acid pKa
6.4415517
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.6890435
LogD (pH = 7.4)
2.6636817
Log P
3.7358382
Molar Refractivity
93.9061
Polarizability
34.984184
Polar Surface Area
91.15
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.38
LOG S
-4.25
Solubility (Water)
2.51e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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