Geometry & MOs

Info

ID:	186593
PubChem CID:	77450891
Reduced:	N6C23H24 (1)
Stoich.:	A6B23C24 (1)
Weight, g/mol:	454.269239
ΔH_f, kcal/mol:	141.02
Dipole, Da:	3.29
IP(EA), eV:	-8.56(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[4-[6-(4-hydroxybutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone

Drug info:

PubChemData

Smile

CN1C2CCC1CC(C2)C3=CC=C(C=C3)N4C=C(N=N4)C5=NNC6=CC=CC=C65

DOS

IR

Vibrations