Molecule

ID:124451

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉BrFN₃O₂
Molecular Mass
350.1425632
Exact Mass
348.98621676
Charge
0
InChI
InChI=1S/C14H9BrFN3O2/c15-9-3-4-12(11(16)7-9)19-13(18-5-1-2-6-18)10(8-17-19)14(20)21/h1-8H,(H,20,21)
InChIKey
SKKDDAVRLMTWBC-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)F)n1ncc(c1n1cccc1)C(=O)O
Isomeric Smiles
n1(c(c(cn1)C(=O)O)n1cccc1)c1c(cc(cc1)Br)F
Calculated Properties
JChem
Acid pKa
3.4339945
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8039948
LogD (pH = 7.4)
-0.60714155
Log P
2.7143557
Molar Refractivity
88.5208
Polarizability
29.64691
Polar Surface Area
60.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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