Geometry & MOs

Info

ID:	52755
PubChem CID:	12015852
Reduced:	O3C28H46 (1)
Stoich.:	A3B28C46 (1)
Weight, g/mol:	231.162314
ΔH_f, kcal/mol:	-189.06
Dipole, Da:	4.56
IP(EA), eV:	-9.04(0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S,5R)-4-(benzylamino)-5-methylhept-6-yn-1-ol

Drug info:

PubChemData

Smile

C[C@H]1[C@@H](C/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C)/C(=C)[C@H]1O)O

DOS

IR

Vibrations