Geometry & MOs

Info

ID:

321282

PubChem CID:

126665659

Reduced:

OF3N6C29H29 (1)

Stoich.:

AB3C6D29E29 (1)

Weight, g/mol:

633.257432

ΔHf, kcal/mol:

-66.5

Dipole, Da:

4.33

IP(EA), eV:

 -8.47(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 6-fluoro-7-[[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

C1CC1CNC(C2=CC(=CC=C2)N)C3=CC(=CC=C3)NC(=O)C4=CC(=NN4C5=CC=CC(=C5)CN)C(F)(F)F

DOS

IR

Vibrations