Geometry & MOs

Info

ID:	148351
PubChem CID:	53788013
Reduced:	SN3O12H23C28 (1)
Stoich.:	AB3C12D23E28 (1)
Weight, g/mol:	180.078644
ΔH_f, kcal/mol:	-396.74
Dipole, Da:	7.45
IP(EA), eV:	-9.17(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(hydroxymethyl)phenoxy]propanal

Drug info:

PubChemData

Smile

CC(=O)OCC1=C(N2[C@H]([C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)NC(=O)C4=COC5=CC(=C(C=C5C4=O)O)O)SC1)C(=O)O

DOS

IR

Vibrations