Geometry & MOs

Info

ID:	220986
PubChem CID:	85248131
Reduced:	BrOC12H15 (1)
Stoich.:	ABC12D15 (1)
Weight, g/mol:	261.147727
ΔH_f, kcal/mol:	-38.75
Dipole, Da:	0.86
IP(EA), eV:	-9.55(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-methoxy-1-(pyridin-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-2H-indazol-3-one

Drug info:

PubChemData

Smile

CC1(C(C(CO1)C2=CC=CC=C2)Br)C

DOS

IR

Vibrations