Geometry & MOs

Info

ID:	146440
PubChem CID:	53689134
Reduced:	FO5C21H31 (1)
Stoich.:	AB5C21D31 (1)
Weight, g/mol:	243.219829
ΔH_f, kcal/mol:	-296.85
Dipole, Da:	4.23
IP(EA), eV:	-9.78(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R,4S)-2-amino-1-cyclohexyl-5-methylheptane-3,4-diol

Drug info:

PubChemData

Smile

C[C@]12CCC(CC1=C(C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F)O

DOS

IR

Vibrations