Geometry & MOs

Info

ID:	49766
PubChem CID:	11533775
Reduced:	N4O4C31H32 (1)
Stoich.:	A4B4C31D32 (1)
Weight, g/mol:	523.92125
ΔH_f, kcal/mol:	-72.87
Dipole, Da:	5.31
IP(EA), eV:	-9.09(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[3-bromo-2-[(2-bromophenyl)methoxy]-5-chlorophenyl]ethyl]benzoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C2=NC(=CN12)C3=CC=C(C=C3)C[C@@H](CCO)NC(=O)C4=CC(=C(C=C4)OC(C)C)C#N)C(=O)C

DOS

IR

Vibrations