Geometry & MOs

Info

ID:	195538
PubChem CID:	78697222
Reduced:	SO3N4C18H23 (1)
Stoich.:	AB3C4D18E23 (1)
Weight, g/mol:	376.156912
ΔH_f, kcal/mol:	-33.92
Dipole, Da:	5.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.782492
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(diethylamino)-2-methoxyphenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CCC1=NC(=NN1)SC(=CC2=C(C=C(C=C2)N(CC)CC)OC)C(=O)[O-]

DOS

IR

Vibrations