Molecule

ID:113621

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂BrFN₂O
Molecular Mass
335.1709832
Exact Mass
334.01170323
Charge
0
InChI
InChI=1S/C15H12BrFN2O/c16-10-3-6-13-12(7-10)15(18-8-14(20)19-13)9-1-4-11(17)5-2-9/h1-7,15,18H,8H2,(H,19,20)
InChIKey
DWFUKXRQQRNGHQ-UHFFFAOYSA-N
Canonic Smiles
O=C1CNC(c2c(N1)ccc(c2)Br)c1ccc(cc1)F
Isomeric Smiles
c12C(NCC(=O)Nc1ccc(c2)Br)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
12.972199
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.5475802
LogD (pH = 7.4)
3.149371
Log P
3.1663287
Molar Refractivity
79.7319
Polarizability
29.904343
Polar Surface Area
41.13
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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