Geometry & MOs

Info

ID:

449792

PubChem CID:

135301523

Reduced:

ClO2N7C26H32 (1)

Stoich.:

AB2C7D26E32 (1)

Weight, g/mol:

585.267522

ΔHf, kcal/mol:

-0.17

Dipole, Da:

7.4

IP(EA), eV:

 -8.68(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (1S,3R,4S)-3-[5-amino-4-carbamoyl-3-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-7-azatricyclo[3.3.0.01,4]octane-7-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CCCC(CCC1)N2C(=C(C(=N2)C3=CN(N=C3)CC4=CC(=CC=C4)Cl)C#N)N

DOS

IR

Vibrations