Geometry & MOs

Info

ID:	438531
PubChem CID:	135228274
Reduced:	BrN3C16H16 (1)
Stoich.:	AB3C16D16 (1)
Weight, g/mol:	309.133808
ΔH_f, kcal/mol:	107.93
Dipole, Da:	3.09
IP(EA), eV:	-8.62(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N'-hydroxy-10-methyl-2,4,11,12,13-pentazapentacyclo[12.4.0.02,6.05,7.09,13]octadeca-1(18),3,9,11,14,16-hexaene-5-carboximidamide

Drug info:

PubChemData

Smile

CC1=C2C/C(=C(/C)\Br)/N(C3=CC=CC=C3C2N=N1)C=C

DOS

IR

Vibrations