Geometry & MOs

Info

ID:

232123

PubChem CID:

87575564

Reduced:

N9O14C48H61 (1)

Stoich.:

A9B14C48D61 (1)

Weight, g/mol:

379.160282

ΔHf, kcal/mol:

-456.05

Dipole, Da:

8.3

IP(EA), eV:

 -8.89(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(5R)-2-amino-4-chloro-7-[[4-methoxy-3-methyl-5-(trideuteriomethyl)pyridin-2-yl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetamide

Drug info:

PubChemData

Smile

CNC1=CC=C(C=C1)C(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)COC2=CC=C(C=C2)C3=NNC4=C3C(=O)C5=C4C=CC=C5NC(=O)NN6CCOCC6)C(=O)O

DOS

IR

Vibrations