Geometry & MOs

Info

ID:	88642
PubChem CID:	49955856
Reduced:	ClON5H21C22 (1)
Stoich.:	ABC5D21E22 (1)
Weight, g/mol:	402.169678
ΔH_f, kcal/mol:	149.85
Dipole, Da:	5.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	-1

Chem-info

IUPAC name:

N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]butan-2-amine;chloride

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CNCC2=CC(=CC=C2)OC3=NN=NN3C4=CC=CC=C4.[Cl-]

DOS

IR

Vibrations