Geometry & MOs

Info

ID:	88690
PubChem CID:	49956092
Reduced:	ClN2O4H26C31 (1)
Stoich.:	AB2C4D26E31 (1)
Weight, g/mol:	258.089696
ΔH_f, kcal/mol:	-9.17
Dipole, Da:	7.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750203
Charge, e:	-1

Chem-info

IUPAC name:

4-(1,3-benzodioxol-5-ylmethylamino)butan-1-ol;chloride

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)N2C(C3=C(CC(CC3=O)C4=CC=CO4)NC5=CC=CC=C52)C6=CC=CC=C6.[Cl-]

DOS

IR

Vibrations