Geometry & MOs

Info

ID:	178166
PubChem CID:	76288676
Reduced:	O4N5C26H31 (1)
Stoich.:	A4B5C26D31 (1)
Weight, g/mol:	480.219512
ΔH_f, kcal/mol:	-101.27
Dipole, Da:	4.77
IP(EA), eV:	-9.13(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[6-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-6-oxohexyl]-2-sulfanylidene-4aH-quinazolin-4-one

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NCC1=CC(=CC=C1)NC(=O)CN2C=CC=N2)NC(=O)OCC3=CC=CC=C3

DOS

IR

Vibrations