Geometry & MOs

Info

ID:	49985
PubChem CID:	11538605
Reduced:	O2N3F6H9C17 (1)
Stoich.:	A2B3C6D9E17 (1)
Weight, g/mol:	401.173942
ΔH_f, kcal/mol:	-296.13
Dipole, Da:	4.65
IP(EA), eV:	-9.91(-1.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[(E)-2-cyano-3-[4-(2-methylpropyl)anilino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)C(=O)O)C2=NN(C=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations