Geometry & MOs

Info

ID:

179820

PubChem CID:

76536301

Reduced:

O3N5C10H10 (1)

Stoich.:

A3B5C10D10 (1)

Weight, g/mol:

319.097521

ΔHf, kcal/mol:

11.24

Dipole, Da:

4.37

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.783712

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-3-(4-chloro-3-phenylmethoxyphenyl)butanoic acid

Drug info:

PubChemData

Smile

CN1C2=NC=NC(=C2[N+](=O)C(=O)C1=O)NCC=C

DOS

IR

Vibrations