Geometry & MOs

Info

ID:	132648
PubChem CID:	51392687
Reduced:	FNOC5H5 (3)
Stoich.:	ABCD5E5 (3)
Weight, g/mol:	394.164105
ΔH_f, kcal/mol:	-207.38
Dipole, Da:	4.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.771679
Charge, e:	0

Chem-info

IUPAC name:

(7R)-5-(3-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

Drug info:

PubChemData

Smile

CC(C)CC(=O)N[C@@]1(C(=O)N(C(=N1)[O-])C2=CC=CC=C2)C(F)(F)F

DOS

IR

Vibrations