Geometry & MOs

Info

ID:	150709
PubChem CID:	53790404
Reduced:	O4N7C26H33 (1)
Stoich.:	A4B7C26D33 (1)
Weight, g/mol:	446.13211
ΔH_f, kcal/mol:	-88.35
Dipole, Da:	6.68
IP(EA), eV:	-9.11(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[[9-chloro-5-(2,6-difluorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate

Drug info:

PubChemData

Smile

CC(C)C1=CC(=NC(=N1)N2C=CN=C2)N3CCN(CC3CC(=O)NCC4=CC=C(C=C4)OC)C(=O)OC

DOS

IR

Vibrations