CCOC(=O)c1nc2c(C#N)c(C)c(Br)c(F)c2o1
Name: ethyl 6-bromo-4-cyano-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate
SMILES: CCOC(=O)c1nc2c(C#N)c(C)c(Br)c(F)c2o1

Molecular Processing

Molecular formula
C12H8BrFN2O3
Molecular weight
327.11
Exact mass
325.9702
XLogP
3.09
TPSA
76.12
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
2
Heavy atoms
19
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.25
Molar refractivity
67.08

Supplementary Information

InChIKey: NKSRIOVUIVYWMY-UHFFFAOYSA-N
Synonyme
SCHEMBL3293366NKSRIOVUIVYWMY-UHFFFAOYSA-Nethyl 6-bromo-4-cyano-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate
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