Geometry & MOs

Info

ID:	42056
PubChem CID:	8148235
Reduced:	SN3O3C18H26 (1)
Stoich.:	AB3C3D18E26 (1)
Weight, g/mol:	363.161663
ΔH_f, kcal/mol:	-116.16
Dipole, Da:	12.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.836180
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]butanoate

Drug info:

PubChemData

Smile

C[C@@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)[NH2+]CCCC(=O)OC

DOS

IR

Vibrations