Geometry & MOs

Info

ID:

317470

PubChem CID:

126638310

Reduced:

N6O17C44H74 (1)

Stoich.:

A6B17C44D74 (1)

Weight, g/mol:

552.046737

ΔHf, kcal/mol:

-880.03

Dipole, Da:

11.94

IP(EA), eV:

 -9.52(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[2-[(3aS,4R,6S,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-2,3-dichloroquinoline

Drug info:

PubChemData

Smile

CCN[C@@H](CCCCNC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O

DOS

IR

Vibrations