Geometry & MOs

Info

ID:

378922

PubChem CID:

134228438

Reduced:

OF2N9C26H33 (1)

Stoich.:

AB2C9D26E33 (1)

Weight, g/mol:

529.241308

ΔHf, kcal/mol:

-1.93

Dipole, Da:

5.06

IP(EA), eV:

 -8.73(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (4S)-4-[5-amino-4-cyano-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate

Drug info:

PubChemData

Smile

CC1(CC(C[C@@H]2N1CCC2)CNC3=NC(=NC=C3F)NC4=C(C=C(C(=C4)N5C(=O)N(N=N5)C)C6CC6)F)C

DOS

IR

Vibrations