Geometry & MOs

Info

ID:

42723

PubChem CID:

8149914

Reduced:

OSN6C21H29 (1)

Stoich.:

ABC6D21E29 (1)

Weight, g/mol:

371.203134

ΔHf, kcal/mol:

25.13

Dipole, Da:

5.91

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.814169

Charge, e:

 0

Chem-info

IUPAC name:

(7R)-2-[(1R)-1-[2-(cyclohexen-1-yl)ethylamino]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)C[NH+]3CCN(CC3)C4=NC=CC=N4)C

DOS

IR

Vibrations