Geometry & MOs

Info

ID:	226648
PubChem CID:	87550959
Reduced:	ClS2N4O5H29C33 (1)
Stoich.:	AB2C4D5E29F33 (1)
Weight, g/mol:	347.087926
ΔH_f, kcal/mol:	-73.47
Dipole, Da:	1.6
IP(EA), eV:	-8.63(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;[3-(nitrooxymethyl)phenyl]azanide

Drug info:

PubChemData

Smile

CS(=O)(=O)NC1=CC=C(C=C1)C2=C(SC(=N2)NC(=O)N(CCC(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5C(=O)O)Cl

DOS

IR

Vibrations