Geometry & MOs

Info

ID:

416641

PubChem CID:

135089899

Reduced:

SO3N4C18H24 (2)

Stoich.:

AB3C4D18E24 (2)

Weight, g/mol:

357.081096

ΔHf, kcal/mol:

-196.97

Dipole, Da:

8.61

IP(EA), eV:

 -8.86(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4R)-1-[(2,4-dichloro-5-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@@H](C(=O)N1)C)C(C)C)C(=O)C3=CC=CN3)CC4=CC=CC=C4)CCSC

DOS

IR

Vibrations