Geometry & MOs

Info

ID:

160901

PubChem CID:

57390176

Reduced:

SO4N5C17H17 (1)

Stoich.:

AB4C5D17E17 (1)

Weight, g/mol:

594.226993

ΔHf, kcal/mol:

20.32

Dipole, Da:

8.73

IP(EA), eV:

 -8.48(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3S)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N(C)/N=C/C2=C3C=CC=C(N3N=C2)C

DOS

IR

Vibrations