Geometry & MOs

Info

ID:	238219
PubChem CID:	92729805
Reduced:	N3O4C29H29 (1)
Stoich.:	A3B4C29D29 (1)
Weight, g/mol:	475.25834
ΔH_f, kcal/mol:	-96.86
Dipole, Da:	6.93
IP(EA), eV:	-8.36(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide

Drug info:

PubChemData

Smile

CCCOC1=CC=CC=C1NC(=O)C2=CC=C(C=C2)CN3C4=CC=CC=C4C(=O)N5CCC[C@@H]5C3=O

DOS

IR

Vibrations