Geometry & MOs

Info

ID:

325274

PubChem CID:

126682430

Reduced:

N12O17C70H108 (1)

Stoich.:

A12B17C70D108 (1)

Weight, g/mol:

403.143151

ΔHf, kcal/mol:

-781.22

Dipole, Da:

9.96

IP(EA), eV:

 -8.85(-2.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-amino-1-[3-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

Drug info:

PubChemData

Smile

CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCOCCNC(=O)CCN4C(=O)C=CC4=O

DOS

IR

Vibrations