Geometry & MOs

Info

ID:

425753

PubChem CID:

135127797

Reduced:

ClON4H19C21 (1)

Stoich.:

ABC4D19E21 (1)

Weight, g/mol:

475.251417

ΔHf, kcal/mol:

79.78

Dipole, Da:

3.45

IP(EA), eV:

 -8.4(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(5-chloro-4-fluorocyclohexa-2,4-dien-1-yl)-2-(3,4-dihydropyridin-3-yl)-6-(2-methoxypiperidin-3-yl)-1,4,4a,5,6,7,8,8a-octahydroquinazolin-4-amine

Drug info:

PubChemData

Smile

C/C=C(\C=C/C(=C)Cl)/NC1=NC(=NC2=C1C=C(C=C2)OC)C3=CN=CC=C3

DOS

IR

Vibrations