Geometry & MOs

Info

ID:	49466
PubChem CID:	11533060
Reduced:	N2O7C26H26 (1)
Stoich.:	A2B7C26D26 (1)
Weight, g/mol:	478.186813
ΔH_f, kcal/mol:	-190.92
Dipole, Da:	3.79
IP(EA), eV:	-8.34(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3Z)-1-[4-[3-(2-methylaziridin-1-yl)propoxy]phenyl]-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C3=C(C4=CC5=C(C=C4C3=O)OCO5)N(C2=O)CCCN6CCOCC6)OC

DOS

IR

Vibrations