Geometry & MOs

Info

ID:

425750

PubChem CID:

135127787

Reduced:

ClF2O2N3H20C23 (1)

Stoich.:

AB2C2D3E20F23 (1)

Weight, g/mol:

485.272152

ΔHf, kcal/mol:

-86.49

Dipole, Da:

1.87

IP(EA), eV:

 -8.9(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6S)-N-(3-chloro-4-fluorocyclohex-3-en-1-yl)-6-[2-(dimethylamino)cyclohex-3-en-1-yl]-2-(1,2,3,4-tetrahydropyridin-3-yl)-4a,5,6,8a-tetrahydroquinazolin-4-amine

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1C(=NC(=C)C2=CN=CC=C2)NC3=CC(=CC=C3)OC(F)F)OC)Cl

DOS

IR

Vibrations