Geometry & MOs

Info

ID:	145073
PubChem CID:	53456679
Reduced:	N2O3C23H29 (1)
Stoich.:	A2B3C23D29 (1)
Weight, g/mol:	401.120941
ΔH_f, kcal/mol:	-52.91
Dipole, Da:	4.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.207857
Charge, e:	0

Chem-info

IUPAC name:

N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1OC)C(=O)N2CC[NH+](CC2)CC=CC3=CC=CC=C3)OC

DOS

IR

Vibrations