Geometry & MOs

Info

ID:

173130

PubChem CID:

75602944

Reduced:

N7O7C36H45 (1)

Stoich.:

A7B7C36D45 (1)

Weight, g/mol:

635.322003

ΔHf, kcal/mol:

-261.02

Dipole, Da:

3.58

IP(EA), eV:

 -8.53(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[[[5-[6-[2-[1-(oxolane-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(oxolan-2-yl)methanone

Drug info:

PubChemData

Smile

CCC(C(=O)N1CCC(C1)C(=O)NC2=CC=C(C=C2)C3=CC=C(C=C3)C4=CN=C(N4)C5CCCN5C(=O)C(CC)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations