Geometry & MOs

Info

ID:	192076
PubChem CID:	78223465
Reduced:	BrSO2N3C15H20 (1)
Stoich.:	ABC2D3E15F20 (1)
Weight, g/mol:	514.246772
ΔH_f, kcal/mol:	-80.66
Dipole, Da:	4.43
IP(EA), eV:	-9.24(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-(3,4-dimethoxyphenyl)-6-(6-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

Drug info:

PubChemData

Smile

CCC1C(NC(NC1=O)SCC(=O)NC2=CC(=CC=C2)Br)C

DOS

IR

Vibrations