Geometry & MOs

Info

ID:	141205
PubChem CID:	52837566
Reduced:	ClFO2N5H13C16 (1)
Stoich.:	ABC2D5E13F16 (1)
Weight, g/mol:	472.193297
ΔH_f, kcal/mol:	14.65
Dipole, Da:	5.56
IP(EA), eV:	-9.56(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-phenylethyl)-N-(pyridin-4-ylmethyl)propanamide

Drug info:

PubChemData

Smile

CN1C(=C(C=N1)C2=NC(=NO2)C3CC3)NC(=O)C4=C(C=CC(=C4)Cl)F

DOS

IR

Vibrations