Geometry & MOs

Info

ID:	44537
PubChem CID:	10503942
Reduced:	NSO10C19H21 (1)
Stoich.:	ABC10D19E21 (1)
Weight, g/mol:	455.220892
ΔH_f, kcal/mol:	-311.0
Dipole, Da:	3.04
IP(EA), eV:	-10.19(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

11-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC3=CC=C(C=C3)[N+](=O)[O-])O)O)O

DOS

IR

Vibrations