Geometry & MOs

Info

ID:

188110

PubChem CID:

77668187

Reduced:

SO4N5C29H35 (1)

Stoich.:

AB4C5D29E35 (1)

Weight, g/mol:

665.340019

ΔHf, kcal/mol:

-95.08

Dipole, Da:

4.26

IP(EA), eV:

 -9.24(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1C2C(CC(NC2=O)C3=CC=C(C=C3)S(=O)(=O)N4CCN(CC4)CC5=CC=C(C=C5)C#N)N(C1=O)CC

DOS

IR

Vibrations