Geometry & MOs

Info

ID:

326169

PubChem CID:

126686869

Reduced:

ClON6C21H25 (1)

Stoich.:

ABC6D21E25 (1)

Weight, g/mol:

514.189545

ΔHf, kcal/mol:

11.69

Dipole, Da:

7.4

IP(EA), eV:

 -8.84(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2-methoxyphenyl) (3R)-3-[[[(2Z)-2-(5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-ylidene)-5-fluoro-3,4-dihydro-1H-pyrimidin-6-yl]amino]methyl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CC[C@H]1CCN(C1)C(=O)C(C)(C)NC2=NC(=NC=C2)C3=CNC4=C3C=C(C=N4)Cl

DOS

IR

Vibrations