Geometry & MOs

Info

ID:	412437
PubChem CID:	135085332
Reduced:	ON2C23H25 (1)
Stoich.:	AB2C23D25 (1)
Weight, g/mol:	591.153974
ΔH_f, kcal/mol:	17.95
Dipole, Da:	1.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.786580
Charge, e:	0

Chem-info

IUPAC name:

[(5S)-2-[3,5-bis(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethanol;tetrafluoroborate

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)N2C=[N+]3C4[C@@H](CC5=CC=CC=C45)OCC3=C2C)C

DOS

IR

Vibrations