Geometry & MOs

Info

ID:	276167
PubChem CID:	103821038
Reduced:	NSO6H21C25 (1)
Stoich.:	ABC6D21E25 (1)
Weight, g/mol:	350.104876
ΔH_f, kcal/mol:	-170.95
Dipole, Da:	4.19
IP(EA), eV:	-8.9(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid

Drug info:

PubChemData

Smile

C1CS(=O)(=O)C2=CC=CC=C2C1(C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

DOS

IR

Vibrations