Geometry & MOs

Info

ID:	42107
PubChem CID:	8149194
Reduced:	SN3O3C21H23 (1)
Stoich.:	AB3C3D21E23 (1)
Weight, g/mol:	397.146013
ΔH_f, kcal/mol:	-94.25
Dipole, Da:	4.2
IP(EA), eV:	-8.71(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[(1S)-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

C[C@@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@@H](C)NC4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations