Geometry & MOs

Info

ID:	417943
PubChem CID:	135103156
Reduced:	N2O3C16H18 (1)
Stoich.:	A2B3C16D18 (1)
Weight, g/mol:	352.164774
ΔH_f, kcal/mol:	-92.46
Dipole, Da:	5.54
IP(EA), eV:	-9.61(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone

Drug info:

PubChemData

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C1[C@H]([C@@H](CN1C(=O)CO)O)CC2=NC3=CC=CC=C3C=C2

DOS

IR

Vibrations