Geometry & MOs

Info

ID:	42534
PubChem CID:	8149673
Reduced:	OS2N3C22H24 (1)
Stoich.:	AB2C3D22E24 (1)
Weight, g/mol:	388.125036
ΔH_f, kcal/mol:	41.55
Dipole, Da:	14.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.934233
Charge, e:	1

Chem-info

IUPAC name:

(2-chlorophenyl)methyl-[(1R)-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](CCC1=CC=CC=C1)[NH2+][C@H](C)C2=NC3=C(C(=CS3)C4=CC=CS4)C(=O)N2

DOS

IR

Vibrations