Geometry & MOs

Info

ID:

427176

PubChem CID:

135155876

Reduced:

ON3H16C18 (2)

Stoich.:

AB3C16D18 (2)

Weight, g/mol:

709.261135

ΔHf, kcal/mol:

81.55

Dipole, Da:

6.15

IP(EA), eV:

 -9.14(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5S)-2-amino-5-(4-fluorophenyl)-3-[3-methyl-1-[4-(trifluoromethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]butyl]-5-[[(3R)-oxolan-3-yl]methyl]imidazol-4-one

Drug info:

PubChemData

Smile

C1CN2C(=NC=C2CC3=CC=CC=C3)CN1C(=O)C4=CC=CC(=C4)CN5C(=O)C(N=C5N)(C6=CC=CC=C6)C7=CC=CC=C7

DOS

IR

Vibrations