Geometry & MOs

Info

ID:	435296
PubChem CID:	135188013
Reduced:	ClN3H14C16 (1)
Stoich.:	AB3C14D16 (1)
Weight, g/mol:	369.92346
ΔH_f, kcal/mol:	94.48
Dipole, Da:	4.03
IP(EA), eV:	-8.78(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[5-bromo-3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl]acetate

Drug info:

PubChemData

Smile

CC1=CC(=CN=N1)C2=CC3=C(N2C4CC4)C=CC=C3Cl

DOS

IR

Vibrations