Geometry & MOs

Info

ID:	124101
PubChem CID:	50872709
Reduced:	NS2O4H15C18 (1)
Stoich.:	AB2C4D15E18 (1)
Weight, g/mol:	409.15904
ΔH_f, kcal/mol:	-77.86
Dipole, Da:	3.17
IP(EA), eV:	-8.83(-1.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E)-4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

Drug info:

PubChemData

Smile

CCCN1C(=O)/C(=C\C2=CC=C(O2)C3=CC=CC=C3C(=O)O)/SC1=S

DOS

IR

Vibrations