Geometry & MOs

Info

ID:

317481

PubChem CID:

126638516

Reduced:

Cl2O2N4H22C25 (1)

Stoich.:

A2B2C4D22E25 (1)

Weight, g/mol:

558.154909

ΔHf, kcal/mol:

4.29

Dipole, Da:

4.93

IP(EA), eV:

 -9.23(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N'-[2-chloro-7-[(2R,3R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]-3-(2-hydroxypropan-2-yloxy)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide

Drug info:

PubChemData

Smile

CC1(O[C@@H]2[C@H](C[C@H]([C@@H]2O1)N3C=CC4=C3N=CN=C4Cl)/C=C/C5=CC6=NC=C(C=C6C=C5)Cl)C

DOS

IR

Vibrations