Geometry & MOs

Info

ID:	179660
PubChem CID:	76518295
Reduced:	ClSN2O3C41H47 (1)
Stoich.:	ABC2D3E41F47 (1)
Weight, g/mol:	359.100502
ΔH_f, kcal/mol:	-26.36
Dipole, Da:	4.38
IP(EA), eV:	-9.07(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoic acid

Drug info:

PubChemData

Smile

CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O.C=CCNCC=C

DOS

IR

Vibrations