Geometry & MOs

Info

ID:	129253
PubChem CID:	51072065
Reduced:	NSO5C11H15 (1)
Stoich.:	ABC5D11E15 (1)
Weight, g/mol:	211.076392
ΔH_f, kcal/mol:	-199.93
Dipole, Da:	2.75
IP(EA), eV:	-9.17(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(benzylamino)but-3-yn-1-ol;hydrochloride

Drug info:

PubChemData

Smile

C1=CN=CC=C1CCSCCO.C(=O)(C(=O)O)O

DOS

IR

Vibrations