Geometry & MOs

Info

ID:	407444
PubChem CID:	135080126
Reduced:	NO5C34H35 (1)
Stoich.:	AB5C34D35 (1)
Weight, g/mol:	383.098057
ΔH_f, kcal/mol:	-119.88
Dipole, Da:	3.52
IP(EA), eV:	-8.74(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(trifluoromethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]-1,2-benzoxazol-3-one

Drug info:

PubChemData

Smile

CC(C)(C)C(=O)OC(C#CC1=CC=CC=C1OCC2=CN(C3=CC=CC=C32)C(=O)OC(C)(C)C)C4=CC=CC=C4

DOS

IR

Vibrations