Geometry & MOs

Info

ID:	165843
PubChem CID:	74604176
Reduced:	O2S2N3C19H27 (1)
Stoich.:	A2B2C3D19E27 (1)
Weight, g/mol:	462.131955
ΔH_f, kcal/mol:	-73.44
Dipole, Da:	6.57
IP(EA), eV:	-8.99(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

acetyl-[4-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyloxymethyl]-2-hydroxy-5,6,8,8a-tetrahydrochromen-7-ylidene]azanium

Drug info:

PubChemData

Smile

CC1CCCCC1NC(=O)C(C)SCC2=NC(=O)C3C(=C(SC3=N2)C)C

DOS

IR

Vibrations