Geometry & MOs

Info

ID:	62974
PubChem CID:	26737862
Reduced:	ClOSN3C23H24 (1)
Stoich.:	ABCD3E23F24 (1)
Weight, g/mol:	408.160456
ΔH_f, kcal/mol:	15.14
Dipole, Da:	3.79
IP(EA), eV:	-8.74(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=C(N=C(S3)C4=CC=C(C=C4)Cl)C)C

DOS

IR

Vibrations