Geometry & MOs

Info

ID:	42187
PubChem CID:	8149284
Reduced:	SO2N4C18H18 (1)
Stoich.:	AB2C4D18E18 (1)
Weight, g/mol:	396.161997
ΔH_f, kcal/mol:	-31.67
Dipole, Da:	3.89
IP(EA), eV:	-8.71(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[[(1R)-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

CC(=O)NC1=CC=CC(=C1)NCC2=NC3=C(C4=C(S3)CCC4)C(=O)N2

DOS

IR

Vibrations