Geometry & MOs

Info

ID:	166955
PubChem CID:	74758350
Reduced:	O3N6C23H31 (1)
Stoich.:	A3B6C23D31 (1)
Weight, g/mol:	389.177313
ΔH_f, kcal/mol:	-67.15
Dipole, Da:	4.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.837006
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-oxo-N-(3-phenylmethoxypropyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2CC(C[N+]3=C2N=C4C3C(=O)N(C(=O)N4C)CCN5CCCCC5)O

DOS

IR

Vibrations