Geometry & MOs

Info

ID:

443381

PubChem CID:

135258786

Reduced:

SO3N6C31H36 (1)

Stoich.:

AB3C6D31E36 (1)

Weight, g/mol:

518.21001

ΔHf, kcal/mol:

-82.68

Dipole, Da:

1.99

IP(EA), eV:

 -8.6(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

Drug info:

PubChemData

Smile

CC1=C2C(=O)NC3(N2C(=O)C(=C1)NC4=C5C6=C(C[C@H](CC6)CN7C8CCC7CC(=O)C8)SC5=NC=N4)CCCCC3

DOS

IR

Vibrations