Geometry & MOs

Info

ID:	192421
PubChem CID:	78267343
Reduced:	N3O4C25H33 (1)
Stoich.:	A3B4C25D33 (1)
Weight, g/mol:	397.040024
ΔH_f, kcal/mol:	-48.03
Dipole, Da:	5.13
IP(EA), eV:	-8.9(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6-methyl-8-methylidene-4-oxoquinazolin-2-yl)-3-oxopropanenitrile

Drug info:

PubChemData

Smile

CC=C(C1=CC=CC=C1)NNC(=O)COC2=C(C=C(C=C2)C(C)(C)CC(C)(C)C)[N+](=O)[O-]

DOS

IR

Vibrations