Geometry & MOs

Info

ID:	54537
PubChem CID:	17388851
Reduced:	Cl2N2O3H14C20 (1)
Stoich.:	A2B2C3D14E20 (1)
Weight, g/mol:	363.115381
ΔH_f, kcal/mol:	-34.23
Dipole, Da:	10.36
IP(EA), eV:	-9.11(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=CC(=C(C(=O)N2)C#N)C3=CC(=C(C=C3)Cl)Cl)OC

DOS

IR

Vibrations