Geometry & MOs

Info

ID:	44174
PubChem CID:	10501319
Reduced:	ClN2O5H19C20 (1)
Stoich.:	AB2C5D19E20 (1)
Weight, g/mol:	402.091725
ΔH_f, kcal/mol:	-126.16
Dipole, Da:	5.83
IP(EA), eV:	-9.29(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-chloro-1-methyl-5-propoxy-3-thiophen-2-yl-3,6-dihydro-2H-diazepino[4,3-b]quinoxalin-4-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)NN2C(C(C2=O)Cl)C3=CC=CC=C3OCC(=O)OC

DOS

IR

Vibrations