Geometry & MOs

Info

ID:

414236

PubChem CID:

135087192

Reduced:

ClO2S2N4C24H24 (1)

Stoich.:

AB2C2D4E24F24 (1)

Weight, g/mol:

224.068473

ΔHf, kcal/mol:

13.77

Dipole, Da:

4.89

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.776117

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-(acetyloxymethyl)-4-hydroxybenzoate

Drug info:

PubChemData

Smile

C1CSC2(C3=C(C=CC(=C3)Cl)N(C2=O)CCCCCN4C5=CC=CC=C5C(=C4O)[N+]#N)SC1

DOS

IR

Vibrations