Geometry & MOs

Info

ID:	133471
PubChem CID:	51531566
Reduced:	NC12H18 (1)
Stoich.:	AB12C18 (1)
Weight, g/mol:	456.127006
ΔH_f, kcal/mol:	28.32
Dipole, Da:	4.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.966433
Charge, e:	0

Chem-info

IUPAC name:

2-methoxy-5-[(7R)-5-[3-(tetrazol-1-yl)phenyl]-2-(trifluoromethyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C[NH+]2CCCC2

DOS

IR

Vibrations