Geometry & MOs

Info

ID:	254021
PubChem CID:	103122256
Reduced:	SO3N4C12H18 (1)
Stoich.:	AB3C4D12E18 (1)
Weight, g/mol:	238.142976
ΔH_f, kcal/mol:	-85.84
Dipole, Da:	6.87
IP(EA), eV:	-8.92(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(aminomethyl)-1-cycloheptyltriazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C1COC2(CCSC2)CC1N3C(=C(N=N3)C(=O)O)CN

DOS

IR

Vibrations