Geometry & MOs

Info

ID:	88661
PubChem CID:	49955981
Reduced:	ClFO2N5H20C22 (1)
Stoich.:	ABC2D5E20F22 (1)
Weight, g/mol:	436.154028
ΔH_f, kcal/mol:	76.57
Dipole, Da:	6.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750024
Charge, e:	-1

Chem-info

IUPAC name:

N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-1-(4-methylphenyl)methanamine;chloride

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CNCC2=CC=C(C=C2)F)OC3=NN=NN3C4=CC=CC=C4.[Cl-]

DOS

IR

Vibrations