Geometry & MOs

Info

ID:	193742
PubChem CID:	78433996
Reduced:	OSN3C17H20 (1)
Stoich.:	ABC3D17E20 (1)
Weight, g/mol:	392.209993
ΔH_f, kcal/mol:	15.4
Dipole, Da:	9.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756298
Charge, e:	0

Chem-info

IUPAC name:

6-(3,4-dimethoxyphenyl)-3,9,9-trimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2NC3=C(C4=C(S3)C[NH+](CC4)C)C(=O)N2

DOS

IR

Vibrations