Molecule

ID:1892

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁BrClFN₂O₄
Molecular Mass
441.6356432
Exact Mass
439.95747474
Charge
0
InChI
InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
InChIKey
SXONDGSPUVNZLO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)F)Cn1c(=O)c2ccc(cc2n(c1=O)CC(=O)O)Cl
Isomeric Smiles
c1cc2c(cc1Cl)n(c(=O)n(c2=O)Cc1c(cc(cc1)Br)F)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.4126523
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4771751
LogD (pH = 7.4)
0.15296261
Log P
3.5526454
Molar Refractivity
95.1299
Polarizability
35.82835
Polar Surface Area
77.92
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.26
LOG S
-4.64
Solubility (Water)
1.01e-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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