Geometry & MOs

Info

ID:

424414

PubChem CID:

135122597

Reduced:

N11O15C71H91 (1)

Stoich.:

A11B15C71D91 (1)

Weight, g/mol:

420.159552

ΔHf, kcal/mol:

-540.14

Dipole, Da:

11.71

IP(EA), eV:

 -8.86(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-benzyl-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine

Drug info:

PubChemData

Smile

CCN1C2=C(CC3(CCOCC3)CNC2=O)C(=N1)CCCOC(=O)C4=CC=CC(=C4)C(=O)N5CCN(CC5)C.CCN1C2=C(CC3(CCOCC3)CNC2=O)C(=N1)CCCOC(=O)C4=CC=CC(=C4)C(=O)N5CCN(CC5)C(=O)C.C1COCCN1C(=O)C2=CC(=CC=C2)C(=O)O

DOS

IR

Vibrations