Geometry & MOs

Info

ID:

309363

PubChem CID:

126545667

Reduced:

N4O5C29H36 (1)

Stoich.:

A4B5C29D36 (1)

Weight, g/mol:

580.186878

ΔHf, kcal/mol:

-170.11

Dipole, Da:

3.28

IP(EA), eV:

 -8.69(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-(2-aminoethyl)-11-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-one

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CCN2[C@H](C1)C(=O)NC/C=C/C[C@@H](C3=CC2=CC=C3)NC(=O)OCC4=CC=CC=C4

DOS

IR

Vibrations