Geometry & MOs

Info

ID:	393468
PubChem CID:	135020646
Reduced:	ClNO3H14C21 (1)
Stoich.:	ABC3D14E21 (1)
Weight, g/mol:	277.167794
ΔH_f, kcal/mol:	-22.99
Dipole, Da:	5.59
IP(EA), eV:	-9.41(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (1R,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Cl)N=CC3=CC=CC=C3C(=O)O

DOS

IR

Vibrations