Geometry & MOs

Info

ID:	88630
PubChem CID:	49955815
Reduced:	ClNO3C17H21 (1)
Stoich.:	ABC3D17E21 (1)
Weight, g/mol:	372.159113
ΔH_f, kcal/mol:	-35.78
Dipole, Da:	2.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.097937
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CNCC2=CC=CC=C2OC)OC.[Cl-]

DOS

IR

Vibrations