Geometry & MOs

Info

ID:	13652
PubChem CID:	396545
Reduced:	OSN2C12H12 (1)
Stoich.:	ABC2D12E12 (1)
Weight, g/mol:	232.067034
ΔH_f, kcal/mol:	6.76
Dipole, Da:	4.77
IP(EA), eV:	-9.17(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6aS)-6-sulfanyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

Drug info:

PubChemData

Smile

C1C[C@H]2C(=NC3=CC=CC=C3C(=O)N2C1)S

DOS

IR

Vibrations