Geometry & MOs

Info

ID:	42106
PubChem CID:	8149193
Reduced:	SN3O3H17C18 (1)
Stoich.:	AB3C3D17E18 (1)
Weight, g/mol:	397.146013
ΔH_f, kcal/mol:	-64.41
Dipole, Da:	3.1
IP(EA), eV:	-8.84(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC(=O)C1=CC=C(C=C1)NCC2=NC3=C(C4=C(S3)CCC4)C(=O)N2

DOS

IR

Vibrations