Geometry & MOs

Info

ID:	46737
PubChem CID:	10526812
Reduced:	ClO2N3H24C25 (1)
Stoich.:	AB2C3D24E25 (1)
Weight, g/mol:	433.101561
ΔH_f, kcal/mol:	-10.49
Dipole, Da:	5.56
IP(EA), eV:	-9.09(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-chlorophenyl)-3a-(4-methylphenyl)-5-methylsulfanyl-4H-[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine

Drug info:

PubChemData

Smile

CCCN(CCC)C(=O)/C=C/1\C2=NC3=CC=CC=C3C=C2C(=O)N1C4=CC=C(C=C4)Cl

DOS

IR

Vibrations