Geometry & MOs

Info

ID:

309929

PubChem CID:

126567981

Reduced:

N3H35C59 (1)

Stoich.:

A3B35C59 (1)

Weight, g/mol:

582.142988

ΔHf, kcal/mol:

343.27

Dipole, Da:

1.91

IP(EA), eV:

 -8.23(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[6-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyridazin-3-yl]carbamic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C4N2C5=CC=CC=C5C6(C4=CC=C3)C7=C(C=CC8=C6C=C(C=C8)C9=CC=C(C=C9)C1=CC=CC(=C1)C#N)C=CC(=C7)C1=CC=C(C=C1)C1=CC=CC(=C1)C#N

DOS

IR

Vibrations