Geometry & MOs

Info

ID:	437983
PubChem CID:	135227436
Reduced:	IN2H15C23 (1)
Stoich.:	AB2C15D23 (1)
Weight, g/mol:	473.156241
ΔH_f, kcal/mol:	130.36
Dipole, Da:	1.57
IP(EA), eV:	-8.84(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[3-methyl-2-propoxy-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethyl)-4H-1,3-benzoxazin-2-one

Drug info:

PubChemData

Smile

CC1=CN=C2C3=C(C=C(C=C3I)C4=CC=CC=C4)C5=CC=CC=C5C2=N1

DOS

IR

Vibrations