Geometry & MOs

Info

ID:

321318

PubChem CID:

126665798

Reduced:

ClOF3N5H27C37 (1)

Stoich.:

ABC3D5E27F37 (1)

Weight, g/mol:

680.273416

ΔHf, kcal/mol:

15.31

Dipole, Da:

4.53

IP(EA), eV:

 -8.31(-1.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[[3-[5-[[5-[(4-carbamoylphenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

Drug info:

PubChemData

Smile

CN(C1CC1)C(C2=CC(=CC=C2)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)C#N)C(F)(F)F)C5=C6C=CC=CC6=C(C7=CC=CC=C75)Cl

DOS

IR

Vibrations