Geometry & MOs

Info

ID:	165876
PubChem CID:	74608769
Reduced:	ClSO2N5C22H23 (1)
Stoich.:	ABC2D5E22F23 (1)
Weight, g/mol:	506.325691
ΔH_f, kcal/mol:	178.25
Dipole, Da:	3.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.830662
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propyl]piperazin-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CC1=CC(=NO1)CN2CC[NH+](CC2)CC3=NC(=O)C4C(=N3)C=C(S4)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations