Geometry & MOs

Info

ID:	42548
PubChem CID:	8149691
Reduced:	ClOSN3C20H22 (1)
Stoich.:	ABCD3E20F22 (1)
Weight, g/mol:	388.125036
ΔH_f, kcal/mol:	-15.31
Dipole, Da:	3.33
IP(EA), eV:	-8.65(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@@H](C)NCC4=CC(=CC=C4)Cl

DOS

IR

Vibrations