이름: 3,4-difluoro-2-{2-fluoro-4-[3-(tetrahydro-2H-pyran-2-yloxy)-1-propynyl]anilino}benzoic acid
SMILES:
O=C(O)c1ccc(F)c(F)c1Nc1ccc(C#CCOC2CCCCO2)cc1FMolecular Processing
Molecular formula
C21H18F3NO4
Molecular weight
405.37
Exact mass
405.1188
XLogP
4.44
TPSA
67.79
H-bond donors
2
H-bond acceptors
4
Rotatable bonds
5
Heavy atoms
29
Rings
3
Aromatic rings
2
Saturated rings
1
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.286
Molar refractivity
99.42
Supplementary Information
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