Geometry & MOs

Info

ID:	148006
PubChem CID:	53787668
Reduced:	NO3C12H15 (1)
Stoich.:	AB3C12D15 (1)
Weight, g/mol:	632.427471
ΔH_f, kcal/mol:	-98.32
Dipole, Da:	5.12
IP(EA), eV:	-9.7(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5,8-dihydroxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracont-3-ene-6,7-dicarbonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC(C(C=CC(=O)O)O)N

DOS

IR

Vibrations