Geometry & MOs

Info

ID:	49479
PubChem CID:	11533085
Reduced:	NNaO3C30H34 (1)
Stoich.:	ABC3D30E34 (1)
Weight, g/mol:	457.261694
ΔH_f, kcal/mol:	-153.11
Dipole, Da:	15.84
IP(EA), eV:	-8.43(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid

Drug info:

PubChemData

Smile

CCCC(CCC)N(CC1=CC=CC=C1C2=CC=CC=C2C(=O)[O-])C(=O)CCC3=CC=CC=C3.[Na+]

DOS

IR

Vibrations