Geometry & MOs

Info

ID:	314687
PubChem CID:	126622724
Reduced:	Cl2N2O2H32C39 (1)
Stoich.:	A2B2C2D32E39 (1)
Weight, g/mol:	514.106227
ΔH_f, kcal/mol:	56.24
Dipole, Da:	1.09
IP(EA), eV:	-9.06(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,2-bis(4-chlorophenyl)-2-[4-nitro-3-(oxan-4-ylmethylamino)phenyl]acetic acid

Drug info:

PubChemData

Smile

C1CC1C2=NC3=C(N2CCC4=CC=C(C=C4)C(=O)C(C5=CC=CC=C5)O)C=C(C=C3)C(C6=CC=C(C=C6)Cl)C7=CC=C(C=C7)Cl

DOS

IR

Vibrations