Geometry & MOs

Info

ID:	56906
PubChem CID:	22394825
Reduced:	S2N3O6C17H23 (1)
Stoich.:	A2B3C6D17E23 (1)
Weight, g/mol:	237.172879
ΔH_f, kcal/mol:	-210.97
Dipole, Da:	5.35
IP(EA), eV:	-9.5(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(benzylamino)heptane-2,3-diol

Drug info:

PubChemData

Smile

COCC(C(C(CC1=CC=CC=C1)NC(=O)C2=CSC(=N2)NS(=O)(=O)C)O)O

DOS

IR

Vibrations