Geometry & MOs

Info

ID:	178615
PubChem CID:	76356680
Reduced:	O3N4C25H34 (1)
Stoich.:	A3B4C25D34 (1)
Weight, g/mol:	454.203862
ΔH_f, kcal/mol:	-61.49
Dipole, Da:	4.45
IP(EA), eV:	-8.96(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-cyanophenyl)methyl]-3-(3-methoxypropyl)-4-oxo-N-prop-2-enyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide

Drug info:

PubChemData

Smile

CN(CCOC1=CC=CC(=C1)CNC(=O)C2CC(NN2)C3=CC=CC=C3)C4CCOCC4

DOS

IR

Vibrations