Geometry & MOs

Info

ID:

424413

PubChem CID:

135122596

Reduced:

SO2F3N7C25H26 (1)

Stoich.:

AB2C3D7E25F26 (1)

Weight, g/mol:

1337.669611

ΔHf, kcal/mol:

-99.3

Dipole, Da:

2.24

IP(EA), eV:

 -8.58(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-(4-acetylpiperazine-1-carbonyl)benzoate;3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 3-(4-methylpiperazine-1-carbonyl)benzoate;3-(morpholine-4-carbonyl)benzoic acid

Drug info:

PubChemData

Smile

CC(C)C1=CC=CC=C1N(C(=S)N)/N=C/C(=O)N(C)C2=CN=C(N=C2)N(C)C3=CC=C(C=C3)OC(F)(F)F

DOS

IR

Vibrations