Geometry & MOs

Info

ID:	32137
PubChem CID:	4266339
Reduced:	ClSN3O3H20C27 (1)
Stoich.:	ABC3D3E20F27 (1)
Weight, g/mol:	438.230728
ΔH_f, kcal/mol:	-3.64
Dipole, Da:	5.4
IP(EA), eV:	-8.69(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-benzhydrylpiperazin-1-yl)methyl]-5,7-dimethylchromen-2-one

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C=C2C(=O)N(C(=C(C#N)C(=O)NC3=CC=C(C=C3)Cl)S2)C4=CC=CC=C4

DOS

IR

Vibrations