Geometry & MOs

Info

ID:	151558
PubChem CID:	53837791
Reduced:	NCl3O5H16C21 (1)
Stoich.:	AB3C5D16E21 (1)
Weight, g/mol:	242.167065
ΔH_f, kcal/mol:	-93.99
Dipole, Da:	5.72
IP(EA), eV:	-9.78(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS,8aR)-1-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C(O)(OCC2=CC=C(C=C2)[N+](=O)[O-])OCC3=C(C=C(C=C3)Cl)Cl)Cl

DOS

IR

Vibrations