Geometry & MOs

Info

ID:	42575
PubChem CID:	8149725
Reduced:	SN2O2C20H28 (1)
Stoich.:	AB2C2D20E28 (1)
Weight, g/mol:	399.161663
ΔH_f, kcal/mol:	-102.91
Dipole, Da:	4.37
IP(EA), eV:	-8.58(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1C[C@]2(CC(C1)(C)C)C(=O)N(C(=O)N2)CCSC3=CC=C(C=C3)C

DOS

IR

Vibrations