Geometry & MOs

Info

ID:

427774

PubChem CID:

135162460

Reduced:

FO3N6C24H29 (1)

Stoich.:

AB3C6D24E29 (1)

Weight, g/mol:

556.210404

ΔHf, kcal/mol:

-116.46

Dipole, Da:

8.84

IP(EA), eV:

 -9.14(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-[5-[[(Z)-amino-[4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxopyridin-3-ylidene]methyl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]acetate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CCC(CC1)(CC#N)NC\2=CC=NC(=O)/C2=C(/N)\NC3=CC=C(C=C3)F

DOS

IR

Vibrations