Geometry & MOs

Info

ID:

443364

PubChem CID:

135258726

Reduced:

ClSO3N7C29H34 (1)

Stoich.:

ABC3D7E29F34 (1)

Weight, g/mol:

585.138358

ΔHf, kcal/mol:

-71.4

Dipole, Da:

11.78

IP(EA), eV:

 -8.54(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-chloro-6-[[(7S)-7-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]spiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione

Drug info:

PubChemData

Smile

CN(C)[C@H]1CCN(C1)C(=O)[C@H]2CCC3=C(C2)SC4=NC=NC(=C34)NC5=CC(=C6C(=O)NC7(N6C5=O)CCCCC7)Cl

DOS

IR

Vibrations