Geometry & MOs

Info

ID:	394431
PubChem CID:	135022989
Reduced:	ClNO11C21H24 (1)
Stoich.:	ABC11D21E24 (1)
Weight, g/mol:	148.088815
ΔH_f, kcal/mol:	-467.46
Dipole, Da:	4.98
IP(EA), eV:	-9.36(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS,8aS)-4a,5,8,8a-tetrahydro-1H-naphthalen-2-one

Drug info:

PubChemData

Smile

CC(=O)OCC1[C@@H](C(C([C@@H](O1)NC(=O)OC2=CC=C(C=C2)Cl)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations