Geometry & MOs

Info

ID:	132558
PubChem CID:	51378355
Reduced:	FN2O3H20C23 (1)
Stoich.:	AB2C3D20E23 (1)
Weight, g/mol:	406.105288
ΔH_f, kcal/mol:	-40.1
Dipole, Da:	26.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.892413
Charge, e:	0

Chem-info

IUPAC name:

(7S)-5-[2-(difluoromethoxy)phenyl]-7-[4-(difluoromethoxy)phenyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

Drug info:

PubChemData

Smile

CC1=C(C2=CC=CC=C2N1)CCN3[C@H](C(=C(C3=O)[O-])C(=O)C)C4=CC(=CC=C4)F

DOS

IR

Vibrations