Geometry & MOs

Info

ID:	161289
PubChem CID:	57391269
Reduced:	NaN11I12O17C53H58 (1)
Stoich.:	AB11C12D17E53F58 (1)
Weight, g/mol:	370.059898
ΔH_f, kcal/mol:	-525.37
Dipole, Da:	3.64
IP(EA), eV:	-7.07(-2.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-ethylsulfonyl-N-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-amine

Drug info:

Smile

CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C=C(C(=C2I)C(=O)NCCO)I)I)I)C(=O)NC)I.CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C=C(C(=C2I)C(=O)NCC[O-])I)I)I)C(=O)NC)I.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.[Na+]

DOS

IR

Vibrations