Geometry & MOs

Info

ID:	320979
PubChem CID:	126664330
Reduced:	ClN5O5C27H30 (1)
Stoich.:	AB5C5D27E30 (1)
Weight, g/mol:	304.122321
ΔH_f, kcal/mol:	-124.62
Dipole, Da:	5.27
IP(EA), eV:	-9.57(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CCC(CC1)(C2=CC=C(C=C2)Cl)[C@@H](C(=O)N3C(COC3=O)C4=CC=CC=C4)N=[N+]=[N-]

DOS

IR

Vibrations