Geometry & MOs

Info

ID:	318630
PubChem CID:	126652421
Reduced:	ClNO2C12H14 (1)
Stoich.:	ABC2D12E14 (1)
Weight, g/mol:	390.193487
ΔH_f, kcal/mol:	-82.91
Dipole, Da:	4.38
IP(EA), eV:	-9.51(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[(4R)-2-[(4-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

Drug info:

PubChemData

Smile

C[C@H]1C(=O)NC(CO1)CC2=CC=C(C=C2)Cl

DOS

IR

Vibrations