Geometry & MOs

Info

ID:	232695
PubChem CID:	87576737
Reduced:	ClNOC4H6 (1)
Stoich.:	ABCD4E6 (1)
Weight, g/mol:	523.105539
ΔH_f, kcal/mol:	-38.92
Dipole, Da:	3.78
IP(EA), eV:	-9.38(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC=C(C(=O)Cl)N

DOS

IR

Vibrations