Geometry & MOs

Info

ID:	431080
PubChem CID:	135171150
Reduced:	ClSN3O5C21H24 (1)
Stoich.:	ABC3D5E21F24 (1)
Weight, g/mol:	246.136828
ΔH_f, kcal/mol:	-155.87
Dipole, Da:	2.71
IP(EA), eV:	-8.57(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3,3-diaminohept-6-ynoxy)benzaldehyde

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)SNC2=CC3=C(N=C2)OCCN(C3)C(=O)OC4CCOCC4

DOS

IR

Vibrations