Molecule

ID:5097

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₁BrF₂N₂O₄
Molecular Mass
449.2024464
Exact Mass
447.98702528
Charge
0
InChI
InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1
InChIKey
BMHZAHGTGIZZCT-LJQANCHMSA-N
Canonic Smiles
O=C1NC(=O)[C@]2(C1)C(=O)N(Cc1ccc(cc1F)Br)C(=O)c1c2cc(F)cc1
Isomeric Smiles
c1c2c(ccc1F)C(=O)N(C(=O)[C@@]12CC(=O)NC1=O)Cc1ccc(cc1F)Br
Calculated Properties
JChem
Acid pKa
8.4273405
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4954183
LogD (pH = 7.4)
2.4574132
Log P
2.4959257
Molar Refractivity
96.7346
Polarizability
36.245743
Polar Surface Area
83.55
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.42
LOG S
-4.57
Solubility (Water)
1.20e-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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