Geometry & MOs

Info

ID:	195536
PubChem CID:	78696628
Reduced:	SN2O3C24H29 (1)
Stoich.:	AB2C3D24E29 (1)
Weight, g/mol:	395.154172
ΔH_f, kcal/mol:	-49.51
Dipole, Da:	9.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752428
Charge, e:	-1

Chem-info

IUPAC name:

3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate

Drug info:

PubChemData

Smile

C1C[NH+](CCC1CC2=CC=CC=C2)CC(=O)N(C3CS(=O)(=O)C=C3)C4=CC=CC=C4

DOS

IR

Vibrations