Geometry & MOs

Info

ID:	195042
PubChem CID:	78626523
Reduced:	SN4O5H16C17 (1)
Stoich.:	AB4C5D16E17 (1)
Weight, g/mol:	386.104876
ΔH_f, kcal/mol:	-10.39
Dipole, Da:	7.49
IP(EA), eV:	-8.56(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-3-(2-nitrophenyl)thiourea

Drug info:

PubChemData

Smile

COC1=CC(=CC2=C1OCCO2)C=NNC(=S)NC3=CC=CC=C3[N+](=O)[O-]

DOS

IR

Vibrations