Geometry & MOs

Info

ID:	150007
PubChem CID:	53789691
Reduced:	SN5O6C24H25 (1)
Stoich.:	AB5C6D24E25 (1)
Weight, g/mol:	201.172879
ΔH_f, kcal/mol:	-157.22
Dipole, Da:	9.97
IP(EA), eV:	-8.92(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,6S)-6-amino-3-butyl-3-methylcyclohexane-1,2-diol

Drug info:

PubChemData

Smile

CC1=C(SC(=C1)N[C@@H](CCC(=O)O)C(=O)O)C#CC2=CC3=C(NC(=NC3=O)NC(=O)C(C)(C)C)N=C2

DOS

IR

Vibrations