Geometry & MOs

Info

ID:

45108

PubChem CID:

10508094

Reduced:

SN4O11C27H30 (1)

Stoich.:

AB4C11D27E30 (1)

Weight, g/mol:

618.267662

ΔHf, kcal/mol:

-291.25

Dipole, Da:

5.23

IP(EA), eV:

 -10.03(-1.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[1-[3-[[4-[amino(morpholin-4-ium-4-ylidene)methyl]-2-fluorobenzoyl]amino]-2,2-dimethylpentanoyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CC(=O)O[C@@H](C[C@@H]1C[C@@H](CN1C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])SC(=O)C)CNC(=O)OCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations