Geometry & MOs

Info

ID:	50346
PubChem CID:	12012868
Reduced:	BrON2H17C20 (1)
Stoich.:	ABC2D17E20 (1)
Weight, g/mol:	288.126263
ΔH_f, kcal/mol:	38.09
Dipole, Da:	6.07
IP(EA), eV:	-8.28(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6E)-6-(1,2,3,5-tetrahydrobenzo[h][1,5]benzodiazepin-4-ylidene)cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC1=C/C(=C\2/CCNC3=CC4=CC=CC=C4C=C3N2)/C(=O)C(=C1)Br

DOS

IR

Vibrations