Geometry & MOs

Info

ID:	176738
PubChem CID:	76091109
Reduced:	N2O4C9H18 (1)
Stoich.:	A2B4C9D18 (1)
Weight, g/mol:	625.10737
ΔH_f, kcal/mol:	-118.24
Dipole, Da:	2.44
IP(EA), eV:	-9.17(1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[[4-(3-iodophenyl)-4-oxobutan-2-ylidene]amino]propanoic acid

Drug info:

PubChemData

Smile

CC1(OC(C(O1)C=[N+](C)O)C=[N+](C)O)C

DOS

IR

Vibrations