Geometry & MOs

Info

ID:

190771

PubChem CID:

78054187

Reduced:

ON3C12H12 (2)

Stoich.:

AB3C12D12 (2)

Weight, g/mol:

487.104397

ΔHf, kcal/mol:

72.83

Dipole, Da:

3.98

IP(EA), eV:

 -9.15(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[7-[3-amino-4-(2,4-difluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,8,8a-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-1-yl] dihydrogen phosphate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2C(N(C3=NC=NC(=C23)N)CCCO)C=C(C#N)C4=CC=[N+](C=C4)[O-]

DOS

IR

Vibrations