Geometry & MOs

Info

ID:

416509

PubChem CID:

135089527

Reduced:

O7N9C36H47 (1)

Stoich.:

A7B9C36D47 (1)

Weight, g/mol:

354.157957

ΔHf, kcal/mol:

-213.02

Dipole, Da:

9.18

IP(EA), eV:

 -9.57(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](C(=O)N(CC(=O)NCCC[C@@H](C(=O)N[C@@H](C(=O)N1)C(C)C)NC(=O)CCCC2=NC(=NO2)C3=CC=NC=C3)C)CC4=CC=CC=C4

DOS

IR

Vibrations