Geometry & MOs

Info

ID:	27010
PubChem CID:	811139
Reduced:	SN2O4H10C12 (1)
Stoich.:	AB2C4D10E12 (1)
Weight, g/mol:	330.151433
ΔH_f, kcal/mol:	-29.83
Dipole, Da:	10.17
IP(EA), eV:	-9.17(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CS2

DOS

IR

Vibrations