Geometry & MOs

Info

ID:	425582
PubChem CID:	135126796
Reduced:	ClFON3C21H21 (1)
Stoich.:	ABCD3E21F21 (1)
Weight, g/mol:	265.095023
ΔH_f, kcal/mol:	-36.55
Dipole, Da:	6.7
IP(EA), eV:	-8.46(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 2-[[3-(hydroxymethyl)anilino]methylidene]propanedioate

Drug info:

PubChemData

Smile

CC1=C(C(=O)C2=C(N1)C=C(C=C2)CN3CCN(CC3)C4=CC=C(C=C4)F)Cl

DOS

IR

Vibrations