Geometry & MOs

Info

ID:	33227
PubChem CID:	7885508
Reduced:	SN3O3C23H29 (1)
Stoich.:	AB3C3D23E29 (1)
Weight, g/mol:	401.096476
ΔH_f, kcal/mol:	-99.82
Dipole, Da:	8.38
IP(EA), eV:	-8.36(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3-chlorophenyl)methyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations