Geometry & MOs

Info

ID:	31954
PubChem CID:	3724908
Reduced:	BrSN2C9H9 (1)
Stoich.:	ABC2D9E9 (1)
Weight, g/mol:	530.220557
ΔH_f, kcal/mol:	32.97
Dipole, Da:	2.44
IP(EA), eV:	-8.83(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-benzoyl-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

Drug info:

PubChemData

Smile

CC1=C(C=C2C(=C1C)N=C(S2)N)Br

DOS

IR

Vibrations