Geometry & MOs

Info

ID:

378927

PubChem CID:

134228443

Reduced:

N3O3C13H13 (1)

Stoich.:

A3B3C13D13 (1)

Weight, g/mol:

609.261046

ΔHf, kcal/mol:

-54.7

Dipole, Da:

12.24

IP(EA), eV:

 -8.66(-1.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(7S,8aR)-5-[[7-[(2-chloro-5-cyanopyrimidin-4-yl)amino]-5,5-dimethyl-1,2,3,6,8,8a-hexahydroindolizin-7-yl]amino]-5-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-2-chloropyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

CC1=C2C(=CC=CN2)C(=O)C(=N1)C(=O)NCC(=C)O

DOS

IR

Vibrations