Geometry & MOs

Info

ID:	88638
PubChem CID:	49955840
Reduced:	ClON5C18H21 (1)
Stoich.:	ABC5D18E21 (1)
Weight, g/mol:	342.112163
ΔH_f, kcal/mol:	119.98
Dipole, Da:	7.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750025
Charge, e:	-1

Chem-info

IUPAC name:

N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]prop-2-en-1-amine;chloride

Drug info:

PubChemData

Smile

CCC(C)NCC1=CC(=CC=C1)OC2=NN=NN2C3=CC=CC=C3.[Cl-]

DOS

IR

Vibrations