Geometry & MOs

Info

ID:	310106
PubChem CID:	126574441
Reduced:	O3N7C36H47 (1)
Stoich.:	A3B7C36D47 (1)
Weight, g/mol:	506.309098
ΔH_f, kcal/mol:	-67.23
Dipole, Da:	6.77
IP(EA), eV:	-8.6(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butanedioic acid;9-(2,3-dihydroxypropoxycarbonyl)heptadecanoic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)C)[C@@H](C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)C3=CC4=C(CN(CC4)C5=NC(=NC6=C5C=NN6C)C)C=C3

DOS

IR

Vibrations