Geometry & MOs

Info

ID:	56290
PubChem CID:	17424989
Reduced:	Cl2O2S2N3C20H21 (1)
Stoich.:	A2B2C2D3E20F21 (1)
Weight, g/mol:	423.123736
ΔH_f, kcal/mol:	-21.97
Dipole, Da:	5.32
IP(EA), eV:	-8.65(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(6-chloro-2H-chromen-3-yl)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1CCCN(C1)CC2=CSC(=N2)NC(=O)C3=C(C4=C(S3)C(=C(C=C4)OC)Cl)Cl

DOS

IR

Vibrations