Geometry & MOs

Info

ID:

227950

PubChem CID:

87563114

Reduced:

O4N8C69H78 (1)

Stoich.:

A4B8C69D78 (1)

Weight, g/mol:

414.11619

ΔHf, kcal/mol:

-13.95

Dipole, Da:

7.21

IP(EA), eV:

 -8.96(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-1-(4-fluorophenyl)-3-oxopropan-2-yl]-[[4-methyl-2-(2-methylpyridin-4-yl)-1,3-thiazol-5-yl]amino]carbamic acid

Drug info:

PubChemData

Smile

C1CN(C(=O)[C@H](N[C@H]1CNC(=O)CC2=CC=C(C=C2)C3=CC=CC=C3)CCCCN)CC4=CC=CC5=CC=CC=C54.C1CN(C(=O)[C@H](N[C@H]1CNC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)CCCCN)CC4=CC=CC5=CC=CC=C54

DOS

IR

Vibrations