Geometry & MOs

Info

ID:	42188
PubChem CID:	8149285
Reduced:	SO2N4C21H24 (1)
Stoich.:	AB2C4D21E24 (1)
Weight, g/mol:	396.161997
ΔH_f, kcal/mol:	-61.06
Dipole, Da:	2.56
IP(EA), eV:	-8.6(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[[(1R)-1-[(7S)-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

C[C@@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@@H](C)NC4=CC(=CC=C4)NC(=O)C

DOS

IR

Vibrations