Geometry & MOs

Info

ID:	227787
PubChem CID:	87562488
Reduced:	O4N5H21C23 (1)
Stoich.:	A4B5C21D23 (1)
Weight, g/mol:	505.124289
ΔH_f, kcal/mol:	6.92
Dipole, Da:	3.18
IP(EA), eV:	-9.25(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-oxo-1-(phenylmethoxycarbonylamino)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl] methanesulfonate

Drug info:

PubChemData

Smile

COCCNC(=O)NC1=CC(=CC(=N1)C2=CC=C(C=C2)C#CC3=CN=CC=C3)C(=O)NO

DOS

IR

Vibrations