Geometry & MOs

Info

ID:	43450
PubChem CID:	10321317
Reduced:	ClFN3O4H21C22 (1)
Stoich.:	ABC3D4E21F22 (1)
Weight, g/mol:	445.119319
ΔH_f, kcal/mol:	-136.41
Dipole, Da:	4.32
IP(EA), eV:	-8.61(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-[(4-chlorophenyl)methyl]-7,8-dimethoxy-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1Cl)NC2=NC=NC3=CC(=C(C=C32)OC)O[C@@H]4CO[C@@H]5[C@H]4OC[C@H]5F

DOS

IR

Vibrations