Geometry & MOs

Info

ID:	149822
PubChem CID:	53789499
Reduced:	ClN3O3C21H26 (2)
Stoich.:	AB3C3D21E26 (2)
Weight, g/mol:	259.940992
ΔH_f, kcal/mol:	-171.19
Dipole, Da:	13.18
IP(EA), eV:	-9.02(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(acetyloxymethylidene)-4,4,4-trichlorobutanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)Cl)N2C(=O)C(=C(N2)NC3=C(C=CC(=C3)C(=O)OCCNC(=O)CCCCCCCCCCCCCCC=O)Cl)NN=C4C=CC(=O)C=C4)C

DOS

IR

Vibrations