Geometry & MOs

Info

ID:

326214

PubChem CID:

126687175

Reduced:

NOCl2C23H27 (1)

Stoich.:

ABC2D23E27 (1)

Weight, g/mol:

501.185542

ΔHf, kcal/mol:

-47.21

Dipole, Da:

2.39

IP(EA), eV:

 -8.9(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(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]-N-(3-fluorophenyl)piperidine-1-carboxamide

Drug info:

PubChemData

Smile

CC(CN1C[C@H]2CC(C[C@H]2C1)(CC3=CC=CC=C3)O)C4=C(C=C(C=C4)Cl)Cl

DOS

IR

Vibrations