Geometry & MOs

Info

ID:	42315
PubChem CID:	8149427
Reduced:	OSN3C22H27 (1)
Stoich.:	ABC3D22E27 (1)
Weight, g/mol:	381.187484
ΔH_f, kcal/mol:	-26.46
Dipole, Da:	2.64
IP(EA), eV:	-8.62(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations