Geometry & MOs

Info

ID:

150270

PubChem CID:

53789958

Reduced:

S2N8O9H28C30 (1)

Stoich.:

A2B8C9D28E30 (1)

Weight, g/mol:

445.175004

ΔHf, kcal/mol:

-238.16

Dipole, Da:

11.51

IP(EA), eV:

 -9.31(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[[4-[2-(2-methyl-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]anilino]acetic acid

Drug info:

PubChemData

Smile

CCN1C(=O)C(=O)NN=C1SCC2=C(N3[C@H](C(C3=O)NC(=O)C(C4=CC=C(C=C4)O)NC(=O)N5C6=CC=CC=C6N(C5=O)C)SC2)C(=O)O

DOS

IR

Vibrations