Geometry & MOs

Info

ID:

449798

PubChem CID:

135301601

Reduced:

ON6C26H26 (1)

Stoich.:

AB6C26D26 (1)

Weight, g/mol:

573.231137

ΔHf, kcal/mol:

104.17

Dipole, Da:

11.72

IP(EA), eV:

 -8.36(-1.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC(CC1)C(NC2=CN=CC(=C2)C3=CC\4=C(C=C3)NN/C4=C\5/C=C6C=NC=CC6=N5)O

DOS

IR

Vibrations