Geometry & MOs

Info

ID:

221657

PubChem CID:

85285838

Reduced:

ClO6C34H35 (1)

Stoich.:

AB6C34D35 (1)

Weight, g/mol:

575.212846

ΔHf, kcal/mol:

-155.53

Dipole, Da:

6.69

IP(EA), eV:

 -9.68(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-2-hydroxybenzoic acid

Drug info:

PubChemData

Smile

CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4OC(=O)C5=CC=CC=C5)C)O)OC(=O)C6=CC=CC=C6)CCl

DOS

IR

Vibrations