Geometry & MOs

Info

ID:	42895
PubChem CID:	8150150
Reduced:	SN3O3C23H31 (1)
Stoich.:	AB3C3D23E31 (1)
Weight, g/mol:	397.182398
ΔH_f, kcal/mol:	-103.34
Dipole, Da:	3.53
IP(EA), eV:	-8.48(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H](C)CC1=C(SC2=C1C(=O)NC(=N2)CNC3=CC(=C(C=C3)OCC)OCC)C

DOS

IR

Vibrations