Geometry & MOs

Info

ID:	187336
PubChem CID:	77560577
Reduced:	O3C17H18 (2)
Stoich.:	A3B17C18 (2)
Weight, g/mol:	495.136568
ΔH_f, kcal/mol:	-161.38
Dipole, Da:	3.01
IP(EA), eV:	-9.35(0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-cyanophenoxy)-3-[[4-(diaminomethylideneamino)benzoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC2(C(C(C(C(O2)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)CO

DOS

IR

Vibrations