Geometry & MOs

Info

ID:	322357
PubChem CID:	126669905
Reduced:	ClON6C19H27 (1)
Stoich.:	ABC6D19E27 (1)
Weight, g/mol:	376.177837
ΔH_f, kcal/mol:	21.35
Dipole, Da:	1.3
IP(EA), eV:	-8.33(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S)-1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]pyrrolidin-3-ol

Drug info:

PubChemData

Smile

COC1C[C@@H](N(C1)C2CCN(CC2)C3=NNC(=N3)N)CC4=CC=C(C=C4)Cl

DOS

IR

Vibrations