Geometry & MOs

Info

ID:

443392

PubChem CID:

135258828

Reduced:

ClSO3N7C29H34 (1)

Stoich.:

ABC3D7E29F34 (1)

Weight, g/mol:

538.155388

ΔHf, kcal/mol:

-78.0

Dipole, Da:

9.01

IP(EA), eV:

 -8.58(-1.36)

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-chlorospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione

Drug info:

PubChemData

Smile

CC1CN(CCN1C)C(=O)[C@H]2CCC3=C(C2)SC4=NC=NC(=C34)NC5=CC(=C6C(=O)NC7(N6C5=O)CCCCC7)Cl

DOS

IR

Vibrations