Geometry & MOs

Info

ID:	180629
PubChem CID:	76661490
Reduced:	ClO2N3C27H28 (1)
Stoich.:	AB2C3D27E28 (1)
Weight, g/mol:	521.097619
ΔH_f, kcal/mol:	-10.67
Dipole, Da:	8.97
IP(EA), eV:	-8.77(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-7-yl]-2-methylsulfonylethanone

Drug info:

PubChemData

Smile

CCCOC(=O)C1=CC2=C(C=C1)C3=NN(C(C3CC2)C4CCCC4)C5=CC(=C(C=C5)C#N)Cl

DOS

IR

Vibrations