Geometry & MOs

Info

ID:	170019
PubChem CID:	75183080
Reduced:	ClO2N4C16H16 (1)
Stoich.:	AB2C4D16E16 (1)
Weight, g/mol:	270.056195
ΔH_f, kcal/mol:	4.67
Dipole, Da:	2.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.992267
Charge, e:	0

Chem-info

IUPAC name:

4,6,7-trihydroxy-2-prop-1-enyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid

Drug info:

PubChemData

Smile

CN1C2=NC(=[N+](C2C(=O)N(C1=O)C)C)C(=CC3=CC=CC=C3)Cl

DOS

IR

Vibrations