Geometry & MOs

Info

ID:

85263

PubChem CID:

49873310

Reduced:

PN8O11C36H55 (1)

Stoich.:

AB8C11D36E55 (1)

Weight, g/mol:

382.180504

ΔHf, kcal/mol:

-558.46

Dipole, Da:

10.34

IP(EA), eV:

 -9.08(-0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[1-[(3-fluoropyridin-4-yl)methyl]piperidin-4-yl]-1-methyl-3-oxo-1H-isoindole-4-carboxamide

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=NC=CN1CCCCC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)C)OP(=O)(O)O

DOS

IR

Vibrations