Geometry & MOs

Info

ID:	396874
PubChem CID:	135029375
Reduced:	SO3C46H60 (2)
Stoich.:	AB3C46D60 (2)
Weight, g/mol:	213.055656
ΔH_f, kcal/mol:	-172.96
Dipole, Da:	2.28
IP(EA), eV:	-8.66(-2.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-chloropyridin-4-yl) 2,2-dimethylpropanoate

Drug info:

Smile

CC(C)(C)C1=CC(=CC(=C1[O-])C(C)(C)C)C2=C(SC(=C2C3=CC(=C(C(=C3)C(C)(C)C)[O-])C(C)(C)C)C4=C(C(=C(S4)C5=CC(=C(C(=C5)C(C)(C)C)[O-])C(C)(C)C)C6=CC(=C(C(=C6)C(C)(C)C)[O-])C(C)(C)C)C7=CC(=C(C(=C7)C(C)(C)C)[O-])C(C)(C)C)C8=CC(=C(C(=C8)C(C)(C)C)[O-])C(C)(C)C

DOS

IR

Vibrations