Geometry & MOs

Info

ID:	37965
PubChem CID:	8025935
Reduced:	N4C17H20 (1)
Stoich.:	A4B17C20 (1)
Weight, g/mol:	396.161997
ΔH_f, kcal/mol:	146.8
Dipole, Da:	12.69
IP(EA), eV:	-5.26(-1.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]amino]phenyl]acetamide

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C3=CC=CC=[NH+]3

DOS

IR

Vibrations