Geometry & MOs

Info

ID:

214828

PubChem CID:

85083707

Reduced:

N7O8C29H43 (1)

Stoich.:

A7B8C29D43 (1)

Weight, g/mol:

618.207703

ΔHf, kcal/mol:

-335.98

Dipole, Da:

8.94

IP(EA), eV:

 -9.06(-0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3,5-bis(trifluoromethyl)phenyl]methyl 6-(4-aminobutyl)-8-[(3-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CO)NC(=O)C(CC2=CN=CN2)N

DOS

IR

Vibrations