Geometry & MOs

Info

ID:	430927
PubChem CID:	135170997
Reduced:	NOC7H7 (2)
Stoich.:	ABC7D7 (2)
Weight, g/mol:	246.136828
ΔH_f, kcal/mol:	91.67
Dipole, Da:	4.66
IP(EA), eV:	-9.46(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3,3-diaminohept-6-ynoxy)benzaldehyde

Drug info:

PubChemData

Smile

C#CCCC1(N=N1)CCOC2=CC=C(C=C2)C=O

DOS

IR

Vibrations