Geometry & MOs

Info

ID:	10516
PubChem CID:	103713
Reduced:	Cl3N3O3C21H22 (1)
Stoich.:	A3B3C3D21E22 (1)
Weight, g/mol:	469.072675
ΔH_f, kcal/mol:	-75.77
Dipole, Da:	8.94
IP(EA), eV:	-8.44(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-chloro-5-(2-chlorophenyl)-3-[4-(2-hydroxyethyl)morpholin-4-ium-4-yl]-1,3-dihydro-1,4-benzodiazepin-2-one;chloride

Drug info:

PubChemData

Smile

C1COCC[N+]1(CCO)C2C(=O)NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4Cl.[Cl-]

DOS

IR

Vibrations