Geometry & MOs

Info

ID:	167058
PubChem CID:	74774783
Reduced:	FON5C22H34 (1)
Stoich.:	ABC5D22E34 (1)
Weight, g/mol:	402.216809
ΔH_f, kcal/mol:	-51.68
Dipole, Da:	6.56
IP(EA), eV:	-8.26(0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-benzhydryl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-(1,2,4-triazol-1-yl)ethanone

Drug info:

PubChemData

Smile

CCC1=NC(=C(N1)C)C[NH+]2CCC(C(C2)O)[NH+]3CCN(CC3)C4=CC=CC=C4F

DOS

IR

Vibrations