Geometry & MOs

Info

ID:	297321
PubChem CID:	117615092
Reduced:	F2N9C28H33 (1)
Stoich.:	A2B9C28D33 (1)
Weight, g/mol:	326.126657
ΔH_f, kcal/mol:	20.31
Dipole, Da:	3.27
IP(EA), eV:	-7.8(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[[2-amino-1-(4-carboxyphenyl)ethyl]amino]ethenyl]benzoic acid

Drug info:

PubChemData

Smile

CCCNC1=NC2=C(C(=N1)NC)N=C(N=C2NC)N3CCN(CC3)C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F

DOS

IR

Vibrations