Geometry & MOs

Info

ID:

184821

PubChem CID:

77213969

Reduced:

SN2O2F4H16C17 (1)

Stoich.:

AB2C2D4E16F17 (1)

Weight, g/mol:

683.267496

ΔHf, kcal/mol:

-238.32

Dipole, Da:

6.61

IP(EA), eV:

 -9.0(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-cyclohexyl-2-[7-ethoxy-3-[4-(4-methoxybenzoyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-(methylamino)propanamide;dihydrochloride

Drug info:

PubChemData

Smile

C1=CC=NC(=C1)CSCC(C(=O)O)NC(C2=CC=C(C=C2)F)C(F)(F)F

DOS

IR

Vibrations