Geometry & MOs

Info

ID:	42549
PubChem CID:	8149692
Reduced:	ClOSN3C20H23 (1)
Stoich.:	ABCD3E20F23 (1)
Weight, g/mol:	387.117211
ΔH_f, kcal/mol:	-3.58
Dipole, Da:	4.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.847039
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)[NH2+]CC4=CC(=CC=C4)Cl

DOS

IR

Vibrations