Geometry & MOs

Info

ID:	50344
PubChem CID:	12012866
Reduced:	BrON2H15C16 (1)
Stoich.:	ABC2D15E16 (1)
Weight, g/mol:	302.141913
ΔH_f, kcal/mol:	21.06
Dipole, Da:	6.54
IP(EA), eV:	-8.18(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6E)-4-methyl-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=CC=CC=C3N2)/C(=O)C(=C1)Br

DOS

IR

Vibrations