Geometry & MOs

Info

ID:

416262

PubChem CID:

135089274

Reduced:

N8O8C39H50 (1)

Stoich.:

A8B8C39D50 (1)

Weight, g/mol:

339.151767

ΔHf, kcal/mol:

-272.3

Dipole, Da:

2.83

IP(EA), eV:

 -9.38(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-methyl-4-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)NCCCC[C@@H](C(=O)N1)NC(=O)C3=CN(N=C3)C4=CC=CC=C4OC)CC5=CC=CC=C5)[C@@H](C)O

DOS

IR

Vibrations