Geometry & MOs

Info

ID:

187501

PubChem CID:

77581431

Reduced:

F3N4O4C19H23 (1)

Stoich.:

A3B4C4D19E23 (1)

Weight, g/mol:

617.332568

ΔHf, kcal/mol:

-313.17

Dipole, Da:

9.32

IP(EA), eV:

 -9.34(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[7-carbamoyl-3-(isoquinolin-1-ylmethyl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxo-4a,7a-dihydropyrrolo[3,2-d]pyrimidin-6-yl]-1,4-diazepane-1-carboxylate

Drug info:

PubChemData

Smile

C1CN(CC1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)C3CCN(C3)C(=O)O

DOS

IR

Vibrations