Geometry & MOs

Info

ID:

188111

PubChem CID:

77668188

Reduced:

F3N5O6C33H46 (1)

Stoich.:

A3B5C6D33E46 (1)

Weight, g/mol:

665.340019

ΔHf, kcal/mol:

-448.22

Dipole, Da:

3.19

IP(EA), eV:

 -9.05(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-[[2,4-dioxo-3-(2,2,2-trifluoroethyl)-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]methyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]butyl 2,2-dimethylpropanoate

Drug info:

PubChemData

Smile

CC(C)(C)C(=O)OCCCCN1C2=C(C=C(C=C2)C(C(=O)OC(C)(C)C)N)N=C1CN3C4CCCCC4C(=O)N(C3=O)CC(F)(F)F

DOS

IR

Vibrations