Geometry & MOs

Info

ID:	42317
PubChem CID:	8149429
Reduced:	SN2O5C21H22 (1)
Stoich.:	AB2C5D21E22 (1)
Weight, g/mol:	381.187484
ΔH_f, kcal/mol:	-118.12
Dipole, Da:	11.14
IP(EA), eV:	-8.64(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NC(=C(O2)NC[C@@H]3CCCO3)S(=O)(=O)C4=CC=CC=C4

DOS

IR

Vibrations