Geometry & MOs

Info

ID:

305652

PubChem CID:

124963756

Reduced:

F2N2O4H24C27 (1)

Stoich.:

A2B2C4D24E27 (1)

Weight, g/mol:

412.283826

ΔHf, kcal/mol:

-194.89

Dipole, Da:

4.51

IP(EA), eV:

 -9.43(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)N2CC3=CC=CC=C3C[C@@H]2C(=O)N(CC4=CC(=CC(=C4)F)F)CC(=O)O

DOS

IR

Vibrations