Geometry & MOs

Info

ID:

85138

PubChem CID:

49872034

Reduced:

PSN10O11C47H77 (1)

Stoich.:

ABC10D11E47F77 (1)

Weight, g/mol:

420.196154

ΔHf, kcal/mol:

-593.58

Dipole, Da:

9.21

IP(EA), eV:

 -9.37(-0.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-fluoro-2-[1-(1H-indol-5-ylmethyl)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](C)NC(=O)[C@H](CC1=NC=CN1CCCCCCCCC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)CCCCCNC(=O)[C@H](CS)N)OP(=O)(O)O

DOS

IR

Vibrations