Geometry & MOs

Info

ID:

180190

PubChem CID:

76593470

Reduced:

BrS2N3O3H18C22 (1)

Stoich.:

AB2C3D3E18F22 (1)

Weight, g/mol:

695.359531

ΔHf, kcal/mol:

36.89

Dipole, Da:

2.09

IP(EA), eV:

 -8.81(-1.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-fluoro-1-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-[4-[(5-methylimidazo[1,2-a]pyridin-2-yl)methylamino]cyclohexyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

CCC(C(=O)C1=CC=C(S1)C(=O)NN=C(C)C2=CSC(=C2O)C3=CC=C(C=C3)Br)[N+]#[C-]

DOS

IR

Vibrations