Geometry & MOs

Info

ID:

309849

PubChem CID:

126562241

Reduced:

SF2N6C19H22 (1)

Stoich.:

AB2C6D19E22 (1)

Weight, g/mol:

631.14059

ΔHf, kcal/mol:

-15.25

Dipole, Da:

3.75

IP(EA), eV:

 -8.46(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-bromo-N-[3,5-dimethyl-1-[[4-(oxolan-2-ylmethylcarbamoyl)cyclohexa-1,5-dien-1-yl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

Drug info:

PubChemData

Smile

CCC1=C(C2=C(N1)N=C(N=C2NC[C@@H]3[C@@H]([C@H]3N)C)SC4=CN=CC=C4)C(F)F

DOS

IR

Vibrations