Geometry & MOs

Info

ID:	325595
PubChem CID:	126684114
Reduced:	SN3O9C37H55 (1)
Stoich.:	AB3C9D37E55 (1)
Weight, g/mol:	256.073559
ΔH_f, kcal/mol:	-342.14
Dipole, Da:	5.0
IP(EA), eV:	-8.56(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-hydroxyphenyl)methyl 2-formylbenzoate

Drug info:

PubChemData

Smile

CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H](C[C@H]([C@@H](CC(=O)O1)O)C)CCN2C=C(N=N2)C3=CSC=C3)C)\C)COC4C(C(C(C(O4)C)O)OC)OC

DOS

IR

Vibrations