Geometry & MOs

Info

ID:	42194
PubChem CID:	8149291
Reduced:	NSF2O5H8C13 (1)
Stoich.:	ABC2D5E8F13 (1)
Weight, g/mol:	410.087118
ΔH_f, kcal/mol:	-209.56
Dipole, Da:	4.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.006749
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]phenyl]acetamide

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)F)NS(=O)(=O)C2=CC(=C(C=C2)O)C(=O)[O-])F

DOS

IR

Vibrations