Geometry & MOs

Info

ID:

447800

PubChem CID:

135285859

Reduced:

F2N2O4C39H42 (1)

Stoich.:

A2B2C4D39E42 (1)

Weight, g/mol:

708.357465

ΔHf, kcal/mol:

-218.59

Dipole, Da:

0.82

IP(EA), eV:

 -8.76(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 6-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]pyridin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)F)CN2CCC3=C(C2)C=CC(=C3)C4=C(N=C(C(=C4C5=CC6=C(C(=C5)F)OCCC6)C(C(=O)O)OC(C)(C)C)C)C

DOS

IR

Vibrations