Geometry & MOs

Info

ID:	160549
PubChem CID:	57389016
Reduced:	F3N3O3C26H26 (1)
Stoich.:	A3B3C3D26E26 (1)
Weight, g/mol:	486.187875
ΔH_f, kcal/mol:	-235.92
Dipole, Da:	3.02
IP(EA), eV:	-8.99(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[2-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butylamino]pyrimidine-5-carbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CCC[C@@H](C1=CC=C(C=C1)C2=CC=C(C=C2)C(F)(F)F)NC3=NC=C(C=C3)C(=O)NCCC(=O)O

DOS

IR

Vibrations