Geometry & MOs

Info

ID:	68292
PubChem CID:	46508127
Reduced:	ClSN4O4C18H19 (1)
Stoich.:	ABC4D4E18F19 (1)
Weight, g/mol:	454.128646
ΔH_f, kcal/mol:	-86.93
Dipole, Da:	6.55
IP(EA), eV:	-9.2(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

Drug info:

PubChemData

Smile

CC1=NOC(=C1)NC(=O)C(C)SC2=NC3=C(C=CC(=C3)Cl)C(=O)N2CCOC

DOS

IR

Vibrations