Geometry & MOs

Info

ID:

327026

PubChem CID:

126688883

Reduced:

SN5O6C18H19 (1)

Stoich.:

AB5C6D18E19 (1)

Weight, g/mol:

573.215173

ΔHf, kcal/mol:

-119.77

Dipole, Da:

4.64

IP(EA), eV:

 -9.35(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)pyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@]5([C@@H](C5OS(=O)(=O)N)O4)O)O

DOS

IR

Vibrations