Geometry & MOs

Info

ID:	412447
PubChem CID:	135085342
Reduced:	N2C14H19 (1)
Stoich.:	A2B14C19 (1)
Weight, g/mol:	675.247874
ΔH_f, kcal/mol:	31.04
Dipole, Da:	2.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.788849
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]-bis(2-propan-2-ylphenyl)methanol;tetrafluoroborate

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)N2C=[N+](C=C2C)C)C

DOS

IR

Vibrations