Geometry & MOs

Info

ID:	229072
PubChem CID:	87566890
Reduced:	ClFSN3O4C23H29 (1)
Stoich.:	ABCD3E4F23G29 (1)
Weight, g/mol:	169.048741
ΔH_f, kcal/mol:	-179.21
Dipole, Da:	2.37
IP(EA), eV:	-8.96(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-formyltriazol-1-yl)propanoic acid

Drug info:

PubChemData

Smile

CCOC(=O)CCN1C=CC(=N1)/C=C/2\CN(CC[C@H]2S)[C@H](C3=CC=CC=C3F)C(=O)OC.Cl

DOS

IR

Vibrations