Geometry & MOs

Info

ID:	395876
PubChem CID:	135026820
Reduced:	BrNOC12H16 (1)
Stoich.:	ABCD12E16 (1)
Weight, g/mol:	454.211724
ΔH_f, kcal/mol:	-42.14
Dipole, Da:	4.0
IP(EA), eV:	-9.88(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3,5-dimethylpyrazol-1-yl)-9,9-dimethyl-6-naphthalen-2-yl-4,6,8,10-tetrahydro-[1,2,4,5]tetrazino[6,1-b][1,3]benzoxazin-7-one

Drug info:

PubChemData

Smile

C1CCCC(CC1)(C2=C(N=CC=C2)Br)O

DOS

IR

Vibrations