Geometry & MOs

Info

ID:	29920
PubChem CID:	838256
Reduced:	Cl2O2N3C13H13 (1)
Stoich.:	A2B2C3D13E13 (1)
Weight, g/mol:	303.029835
ΔH_f, kcal/mol:	-37.32
Dipole, Da:	3.95
IP(EA), eV:	-10.21(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(R)-(3-chloro-1,4-dioxonaphthalen-2-yl)-cyanomethyl] propanoate

Drug info:

PubChemData

Smile

CC(C)[C@H](N1C=NC=N1)OC(=O)C2=C(C=C(C=C2)Cl)Cl

DOS

IR

Vibrations