Geometry & MOs

Info

ID:	53481
PubChem CID:	14716267
Reduced:	KN2S3O4H19C20 (1)
Stoich.:	AB2C3D4E19F20 (1)
Weight, g/mol:	520.238037
ΔH_f, kcal/mol:	-139.68
Dipole, Da:	9.44
IP(EA), eV:	-8.21(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-chloro-4-(2-methylbutanoyl)phenyl] 4-(4-octoxyphenyl)benzoate

Drug info:

PubChemData

Smile

CCN1C=C/C(=C\C=C\C=C/2\C(=O)N(C(=S)S2)CCS(=O)(=O)[O-])/C3=CC=CC=C31.[K+]

DOS

IR

Vibrations