Geometry & MOs

Info

ID:

302404

PubChem CID:

124361588

Reduced:

N5O6C26H39 (1)

Stoich.:

A5B6C26D39 (1)

Weight, g/mol:

394.236876

ΔHf, kcal/mol:

-290.35

Dipole, Da:

6.75

IP(EA), eV:

 -9.76(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,3aS,8aR,9aS)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1(CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)NC(=O)OCC2=CC=CC=C2

DOS

IR

Vibrations