Geometry & MOs

Info

ID:	151013
PubChem CID:	53790710
Reduced:	N2O4H16C17 (1)
Stoich.:	A2B4C16D17 (1)
Weight, g/mol:	421.225308
ΔH_f, kcal/mol:	-99.19
Dipole, Da:	7.49
IP(EA), eV:	-9.44(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]-2-methyl-4H-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

CC1([C@@H]([C@H](C2=C(O1)C=CC(=C2)C#N)N3C=CC(=O)C=C3O)O)C

DOS

IR

Vibrations