Molecule

ID:127439

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂BrFN₄
Molecular Mass
371.2063832
Exact Mass
370.02293662
Charge
0
InChI
InChI=1S/C17H12BrFN4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
InChIKey
VXGSZBZQCBNUIP-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1F
Isomeric Smiles
Fc1ccccc1C1=NCc2n(c3c1cc(Br)cc3)c(nn2)C
Calculated Properties
JChem
Acid pKa
18.290012
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7714353
LogD (pH = 7.4)
2.7871954
Log P
2.7874
Molar Refractivity
101.9134
Polarizability
33.9802
Polar Surface Area
43.07
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation