Molecule

ID:101772

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄BrF₃N₂O₄
Molecular Mass
411.1711696
Exact Mass
410.0089036
Charge
0
InChI
InChI=1S/C12H13BrN2O2.C2HF3O2/c13-8-1-2-10-9(7-8)11(16)15-12(17-10)3-5-14-6-4-12;3-2(4,5)1(6)7/h1-2,7,14H,3-6H2,(H,15,16);(H,6,7)
InChIKey
IMEQKEMGTFSGNL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.Brc1ccc2c(c1)C(=O)NC1(O2)CCNCC1
Isomeric Smiles
C1(=O)c2c(OC3(N1)CCNCC3)ccc(c2)Br.C(C(=O)O)(F)(F)F
Calculated Properties
JChem
Acid pKa
13.398593
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1175381
LogD (pH = 7.4)
-0.0049263397
Log P
2.0519814
Molar Refractivity
66.6543
Polarizability
25.977999
Polar Surface Area
50.36
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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