Geometry & MOs

Info

ID:	37397
PubChem CID:	8020624
Reduced:	NCl2O3C13H13 (1)
Stoich.:	AB2C3D13E13 (1)
Weight, g/mol:	258.100442
ΔH_f, kcal/mol:	-113.52
Dipole, Da:	3.67
IP(EA), eV:	-9.18(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(3-cyanoanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1C[C@H]1C(=O)OCC(=O)NC2=C(C=CC(=C2)Cl)Cl

DOS

IR

Vibrations