Geometry & MOs

Info

ID:	145302
PubChem CID:	53495264
Reduced:	ClN4O4H22C24 (1)
Stoich.:	AB4C4D22E24 (1)
Weight, g/mol:	211.157229
ΔH_f, kcal/mol:	-27.34
Dipole, Da:	5.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764720
Charge, e:	0

Chem-info

IUPAC name:

2-[(3aR,7aS)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-methylethanamine

Drug info:

PubChemData

Smile

CN1C=CN=C1C(=O)C[C@@H](CC(=O)/C(=C(\O)/OCC2=CC=CC=C2)/[N+]#N)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations