Geometry & MOs

Info

ID:

315652

PubChem CID:

126628354

Reduced:

ClSO6N8C27H29 (1)

Stoich.:

ABC6D8E27F29 (1)

Weight, g/mol:

966.33983

ΔHf, kcal/mol:

-127.75

Dipole, Da:

4.29

IP(EA), eV:

 -8.83(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-[[4-[(5Z)-3-acetyl-5-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexa-2,4-dien-1-ylidene)-2H-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-4-[4-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-3-yl]pyrazol-1-yl]piperidin-1-yl]butane-1,4-dione

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCOC(=O)ON5C(=O)CCC5=O

DOS

IR

Vibrations