Geometry & MOs

Info

ID:	42767
PubChem CID:	8149975
Reduced:	O2S2N3C17H21 (1)
Stoich.:	A2B2C3D17E21 (1)
Weight, g/mol:	403.112126
ΔH_f, kcal/mol:	-33.5
Dipole, Da:	3.99
IP(EA), eV:	-8.43(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOCCCN[C@H](C)C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1

DOS

IR

Vibrations