Geometry & MOs

Info

ID:	68927
PubChem CID:	46512217
Reduced:	SN2O5H14C20 (1)
Stoich.:	AB2C5D14E20 (1)
Weight, g/mol:	441.147568
ΔH_f, kcal/mol:	-56.49
Dipole, Da:	7.14
IP(EA), eV:	-9.08(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=NO2)COC(=O)C3=CC=C(S3)NC(=O)C4=CC=CO4

DOS

IR

Vibrations