Geometry & MOs

Info

ID:	42027
PubChem CID:	8148191
Reduced:	NO2C19H32 (1)
Stoich.:	AB2C19D32 (1)
Weight, g/mol:	305.235479
ΔH_f, kcal/mol:	-87.05
Dipole, Da:	1.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755360
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-3-(2,3,6-trimethylphenoxy)propan-2-ol

Drug info:

PubChemData

Smile

C[C@@H]1CCCC[C@@H]1[NH2+]C[C@@H](COC2=C(C=CC(=C2C)C)C)O

DOS

IR

Vibrations