Geometry & MOs

Info

ID:	88635
PubChem CID:	49955828
Reduced:	ClON5H21C22 (1)
Stoich.:	ABC5D21E22 (1)
Weight, g/mol:	393.123062
ΔH_f, kcal/mol:	155.57
Dipole, Da:	6.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750029
Charge, e:	-1

Chem-info

IUPAC name:

1-[3-(1-phenyltetrazol-5-yl)oxyphenyl]-N-(pyridin-3-ylmethyl)methanamine;chloride

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCNCC2=CC(=CC=C2)OC3=NN=NN3C4=CC=CC=C4.[Cl-]

DOS

IR

Vibrations