Geometry & MOs

Info

ID:	160907
PubChem CID:	57390204
Reduced:	O4H7C9 (2)
Stoich.:	A4B7C9 (2)
Weight, g/mol:	450.032017
ΔH_f, kcal/mol:	-261.85
Dipole, Da:	7.41
IP(EA), eV:	-9.7(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1/C=C/C(=O)O)O[C@H]([C@H](O2)C3=CC(=CC(=C3)O)O)C(=O)O

DOS

IR

Vibrations