Geometry & MOs

Info

ID:	18779
PubChem CID:	548175
Reduced:	NO3S3C22H25 (1)
Stoich.:	AB3C3D22E25 (1)
Weight, g/mol:	447.099657
ΔH_f, kcal/mol:	-15.1
Dipole, Da:	4.16
IP(EA), eV:	-8.53(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1,2,3-trimethoxy-10-methylsulfanyl-9-sulfanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl)ethanimidothioic acid

Drug info:

PubChemData

Smile

CC(=NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=S)C=C13)SC)OC)OC)OC)S

DOS

IR

Vibrations