Geometry & MOs

Info

ID:	438500
PubChem CID:	135228242
Reduced:	BrO3N5C17H18 (1)
Stoich.:	AB3C5D17E18 (1)
Weight, g/mol:	410.15902
ΔH_f, kcal/mol:	-3.43
Dipole, Da:	6.56
IP(EA), eV:	-9.26(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E)-2-(6-ethenyl-3-ethoxycarbonyl-9-methoxy-4H-triazolo[1,5-a][1,5]benzodiazepin-5-ylidene)-3-methylbut-3-enoic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1=C2CC3=C(N=CN3/C(=C/C=C/OC)/C(=C\C)/N2N=N1)Br

DOS

IR

Vibrations