Geometry & MOs

Info

ID:	49923
PubChem CID:	11538171
Reduced:	O3N5C20H23 (1)
Stoich.:	A3B5C20D23 (1)
Weight, g/mol:	381.230394
ΔH_f, kcal/mol:	-51.71
Dipole, Da:	3.25
IP(EA), eV:	-8.57(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[3-[(octanoylamino)methyl]phenyl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

CC1=C2C=CC(=O)N(C2=NC(=N1)NC3=CN(C(=C3)C(=O)OC)C)CCC4CC4

DOS

IR

Vibrations