Molecule

ID:101773

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅BrF₃NO₄
Molecular Mass
410.1831096
Exact Mass
409.01365463
Charge
0
InChI
InChI=1S/C13H14BrNO2.C2HF3O2/c14-9-1-2-12-10(7-9)11(16)8-13(17-12)3-5-15-6-4-13;3-2(4,5)1(6)7/h1-2,7,15H,3-6,8H2;(H,6,7)
InChIKey
DTYWPXUDUAWPBL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.Brc1ccc2c(c1)C(=O)CC1(O2)CCNCC1
Isomeric Smiles
c12C(=O)CC3(Oc1ccc(c2)Br)CCNCC3.C(C(=O)O)(F)(F)F
Calculated Properties
JChem
Acid pKa
14.159
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.549622
LogD (pH = 7.4)
-0.61460465
Log P
1.6478434
Molar Refractivity
68.7331
Polarizability
26.812195
Polar Surface Area
38.33
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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