Geometry & MOs

Info

ID:

321245

PubChem CID:

126665586

Reduced:

OF3N5H24C28 (1)

Stoich.:

AB3C5D24E28 (1)

Weight, g/mol:

633.257432

ΔHf, kcal/mol:

-42.59

Dipole, Da:

2.59

IP(EA), eV:

 -8.59(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 7-fluoro-6-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Drug info:

PubChemData

Smile

C1CC1CCC(C2=CC(=CC=C2)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)C#N)C(F)(F)F)C5=CNC=C5

DOS

IR

Vibrations