Geometry & MOs

Info

ID:	5973
PubChem CID:	14205
Reduced:	ClFO2N4C24H28 (1)
Stoich.:	ABC2D4E24F28 (1)
Weight, g/mol:	458.188482
ΔH_f, kcal/mol:	-71.27
Dipole, Da:	1.02
IP(EA), eV:	-8.8(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-chloro-5-(2-fluorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-3H-1,4-benzodiazepin-2-one

Drug info:

PubChemData

Smile

C1CN(CCN1CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F)CCO

DOS

IR

Vibrations