Geometry & MOs

Info

ID:	272005
PubChem CID:	103715729
Reduced:	BrNO4C14H14 (1)
Stoich.:	ABC4D14E14 (1)
Weight, g/mol:	265.131408
ΔH_f, kcal/mol:	-102.81
Dipole, Da:	3.19
IP(EA), eV:	-9.28(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(aminomethyl)oxan-3-yl]-(1,3-benzodioxol-5-yl)methanol

Drug info:

PubChemData

Smile

C1CC(COC1)(C#N)C(C2=CC3=C(C(=C2)Br)OCO3)O

DOS

IR

Vibrations