Geometry & MOs

Info

ID:	445026
PubChem CID:	135264284
Reduced:	SN4O4C33H38 (1)
Stoich.:	AB4C4D33E38 (1)
Weight, g/mol:	418.225643
ΔH_f, kcal/mol:	-93.47
Dipole, Da:	7.0
IP(EA), eV:	-8.77(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

CCCCCCCOC1=CC=C(C=C1)C2=CN=C(N=C2)C3=CC=C(C=C3)C[C@@H](C(=O)O)NC(=O)C4=NC=C(S4)C(C)C

DOS

IR

Vibrations