Geometry & MOs

Info

ID:	426607
PubChem CID:	135151858
Reduced:	NO2C13H13 (2)
Stoich.:	AB2C13D13 (2)
Weight, g/mol:	444.192818
ΔH_f, kcal/mol:	-70.12
Dipole, Da:	3.12
IP(EA), eV:	-9.24(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[5-[(5-chloropyridin-2-yl)amino]-6-[cyclopropylmethyl(oxan-4-yl)amino]pyridin-3-yl]butanoic acid

Drug info:

PubChemData

Smile

C1CCN(C1)C(=O)C2=CC=C(C=C2)COC3=COC(=CC3=O)CN4CC5=CC=CC=C5C4

DOS

IR

Vibrations