Geometry & MOs

Info

ID:	311930
PubChem CID:	126599409
Reduced:	IN2C47H54 (1)
Stoich.:	AB2C47D54 (1)
Weight, g/mol:	158.080376
ΔH_f, kcal/mol:	74.05
Dipole, Da:	1.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.582594
Charge, e:	0

Chem-info

IUPAC name:

3-(5-methyl-1-oxidotetrazol-1-ium-1-yl)propan-1-ol

Drug info:

PubChemData

Smile

CCCCN\1C2=C(C3=CC=CC=C3C=C2)C(/C1=C\C=C\4/CCCC(=C4CI)/C=C/C5=[N+](C6=C(C5(C)C)C7=CC=CC=C7C=C6)CCCC)(C)C

DOS

IR

Vibrations