Geometry & MOs

Info

ID:	303752
PubChem CID:	124490133
Reduced:	N3O4C10H10 (1)
Stoich.:	A3B4C10D10 (1)
Weight, g/mol:	249.172879
ΔH_f, kcal/mol:	12.98
Dipole, Da:	5.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.293280
Charge, e:	0

Chem-info

IUPAC name:

(S)-(4-methoxyphenyl)-[(1S,2R)-2-(methylamino)cyclohexyl]methanol

Drug info:

PubChemData

Smile

CC1=C([N+](=O)C2=C(N1O)C=C(C=C2)[N+](=O)[O-])C

DOS

IR

Vibrations