Geometry & MOs

Info

ID:

326995

PubChem CID:

126688814

Reduced:

ClSF3O4N7C18H23 (1)

Stoich.:

ABC3D4E7F18G23 (1)

Weight, g/mol:

561.236303

ΔHf, kcal/mol:

-238.32

Dipole, Da:

2.55

IP(EA), eV:

 -8.47(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-(aminomethyl)phenyl]-N-[3-[3-cyclopropyl-1-(2-hydroxy-5-oxopyrrolidin-1-yl)propyl]-6-fluorocyclohexa-1,5-dien-1-yl]-5-(trifluoromethyl)pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CC(C(F)F)C(F)S(=O)(=O)N[C@H]1COC2C1OC[C@H]2NC3=NC(=NC=C3Cl)NC4=CN(N=C4)C

DOS

IR

Vibrations