Geometry & MOs

Info

ID:	161231
PubChem CID:	57391106
Reduced:	O3N5H14C15 (1)
Stoich.:	A3B5C14D15 (1)
Weight, g/mol:	320.09277
ΔH_f, kcal/mol:	7.77
Dipole, Da:	4.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.790485
Charge, e:	0

Chem-info

IUPAC name:

(3R)-4-amino-3-[4-chloro-3-(pyridin-2-ylmethoxy)phenyl]butanoic acid

Drug info:

PubChemData

Smile

CN1C2=NC=NC(=C2N(C(=O)C1=O)[O-])NCCC3=CC=CC=C3

DOS

IR

Vibrations