Geometry & MOs

Info

ID:

148829

PubChem CID:

53788498

Reduced:

ClN2S2O14H52C54 (1)

Stoich.:

AB2C2D14E52F54 (1)

Weight, g/mol:

614.188973

ΔHf, kcal/mol:

-455.77

Dipole, Da:

6.84

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.057713

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 7-[[[4-carbamoyl-3-[(4-chloro-2,6-difluorophenyl)methoxy]-1,2-thiazol-5-yl]carbamoylamino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate

Drug info:

PubChemData

Smile

CC1(OC(=O)C(C(=O)O1)(C)COS(=O)(=O)C2=CC=CC3=C2C=CC4=C3C=CC(=CC=C5CCCC(=C5Cl)C=CC6=[N+](C7=C(C=C6)C8=C(C=C7)C(=CC=C8)S(=O)(=O)OCC9(C(=O)OC(OC9=O)(C)C)C)C)N4C)C

DOS

IR

Vibrations