Geometry & MOs

Info

ID:

297569

PubChem CID:

117622077

Reduced:

BrSF3O3N6H30C33 (1)

Stoich.:

ABC3D3E6F30G33 (1)

Weight, g/mol:

652.217903

ΔHf, kcal/mol:

-160.81

Dipole, Da:

3.81

IP(EA), eV:

 -9.0(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (1R,3S,4R)-4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C(C)C)N\2C(=O)CS/C2=N\C(=O)NC(C)/C(=C\C3=CC=C(C=C3)C4=NN(C=N4)C5=CC=C(C=C5)OC(F)(F)F)/Br

DOS

IR

Vibrations