Geometry & MOs

Info

ID:	144585
PubChem CID:	53387057
Reduced:	O3C17H22 (1)
Stoich.:	A3B17C22 (1)
Weight, g/mol:	170.057961
ΔH_f, kcal/mol:	-128.82
Dipole, Da:	3.52
IP(EA), eV:	-8.25(0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-hydroxy-5-(113C)methyl-1H-(3,4-13C2,115N)pyrrolo[2,1-f](1,4-15N2)[1,2,4]triazin-4-one

Drug info:

PubChemData

Smile

CC1=C(C[C@@H]2[C@@H](C1)C3=C(C=CC(=C3)OC)O[C@]2(C)O)C

DOS

IR

Vibrations