Geometry & MOs

Info

ID:	165399
PubChem CID:	74545597
Reduced:	N2O6H23C27 (1)
Stoich.:	A2B6C23D27 (1)
Weight, g/mol:	453.89687
ΔH_f, kcal/mol:	-125.99
Dipole, Da:	7.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.151416
Charge, e:	-1

Chem-info

IUPAC name:

2,4-dibromo-6-[2-(diethylcarbamothioylsulfanyl)propanoyl]phenolate

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2C(=C(C1=O)C(=O)CC(C3=CC4=C(C=C3)OCO4)NC5=CC=C(C=C5)OC)[O-]

DOS

IR

Vibrations