Geometry & MOs

Info

ID:	88632
PubChem CID:	49955817
Reduced:	ClON5C19H23 (1)
Stoich.:	ABC5D19E23 (1)
Weight, g/mol:	416.185328
ΔH_f, kcal/mol:	110.7
Dipole, Da:	6.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.810087
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations