Geometry & MOs

Info

ID:	42539
PubChem CID:	8149679
Reduced:	ClOSN3C20H23 (1)
Stoich.:	ABCD3E20F23 (1)
Weight, g/mol:	388.125036
ΔH_f, kcal/mol:	-0.8
Dipole, Da:	3.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.860634
Charge, e:	1

Chem-info

IUPAC name:

(2-chlorophenyl)methyl-[(1S)-1-[(7S)-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)[NH2+]CC4=CC=CC=C4Cl

DOS

IR

Vibrations