Geometry & MOs

Info

ID:	132618
PubChem CID:	51387148
Reduced:	ClN2S2O3H4C10 (1)
Stoich.:	AB2C2D3E4F10 (1)
Weight, g/mol:	444.021452
ΔH_f, kcal/mol:	62.89
Dipole, Da:	7.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756870
Charge, e:	0

Chem-info

IUPAC name:

(2S)-4-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-ethanimidoyl-3-oxobutanenitrile

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1/C=C/2\C(=NC(=S)S2)[O-])[N+](=O)[O-])Cl

DOS

IR

Vibrations