Geometry & MOs

Info

ID:

327121

PubChem CID:

126689039

Reduced:

SF4O4N7C36H39 (1)

Stoich.:

AB4C4D7E36F39 (1)

Weight, g/mol:

693.305051

ΔHf, kcal/mol:

-216.39

Dipole, Da:

5.23

IP(EA), eV:

 -8.89(-1.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

hexyl (NE)-N-[amino-[3-[5-[[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]carbamate

Drug info:

PubChemData

Smile

CCOC(=O)/N=C(\C1=CC(=CC=C1)N2C(=CC(=N2)C(F)(F)F)C(=O)NC3=C(C=CC(=C3)C(CCC4CC4)(C5=CN=CC=C5)N[S@](=O)C(C)(C)C)F)/N

DOS

IR

Vibrations