Geometry & MOs

Info

ID:	443586
PubChem CID:	135259411
Reduced:	S3N7O13C58H63 (1)
Stoich.:	A3B7C13D58E63 (1)
Weight, g/mol:	308.116092
ΔH_f, kcal/mol:	-403.29
Dipole, Da:	6.18
IP(EA), eV:	-8.25(-1.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,3-dimethoxy-6a,11-dihydroisoindolo[1,2-c][1,4]benzodiazepin-13-one

Drug info:

Smile

C[C@@H]1CC2=CC=CC=C2N1C(=O)C3=CC(=C(C=C3N)OCC4=CC(=CC(=C4)NC(=O)CCC(C)(C)SSCCC(C(=O)NCCN5C(=O)C=CC5=O)S(=O)(=O)O)COC6=C(C=C7C(=C6)NC[C@@H]8CC9=CC=CC=C9N8C7=O)OC)OC

DOS

IR

Vibrations