Geometry & MOs

Info

ID:	227798
PubChem CID:	87562512
Reduced:	S2N3O4C35H59 (1)
Stoich.:	A2B3C4D35E59 (1)
Weight, g/mol:	234.125594
ΔH_f, kcal/mol:	-257.17
Dipole, Da:	8.75
IP(EA), eV:	-8.94(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,6-diethyl-4-formylphenyl)propanoic acid

Drug info:

PubChemData

Smile

C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)C(C(=O)O)SC[C@@H](C(=O)N)NC(=O)[C@H](CS)N)C)C

DOS

IR

Vibrations