Geometry & MOs

Info

ID:	146870
PubChem CID:	53763896
Reduced:	N5O5Br6F6Cl9C57H58 (1)
Stoich.:	A5B5C6D6E9F57G58 (1)
Weight, g/mol:	466.30831
ΔH_f, kcal/mol:	-416.63
Dipole, Da:	9.17
IP(EA), eV:	-8.19(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-dec-5-enoxyphenyl) 4-[(4S)-4-methylhexoxy]benzoate

Drug info:

Smile

CCC1=C(C(=CC(=C1)OCC=C(Cl)Cl)Cl)NC.CCC1=C(C(=CC(=C1)OCC=C(Br)Br)Cl)NC.CC1=CC(=CC(=C1NC)Cl)OCC=C(Br)Br.CNC1=C(C=C(C=C1Cl)OCC=C(Cl)Cl)C(F)(F)F.CNC1=C(C=C(C=C1Cl)OCC=C(Br)Br)C(F)(F)F

DOS

IR

Vibrations