Geometry & MOs

Info

ID:

326259

PubChem CID:

126687245

Reduced:

NO3C23H29 (1)

Stoich.:

AB3C23D29 (1)

Weight, g/mol:

512.21028

ΔHf, kcal/mol:

-89.62

Dipole, Da:

3.55

IP(EA), eV:

 -9.15(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[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]piperidin-1-yl]-(2-methoxy-3-methylphenyl)methanone

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)CN2C[C@H]([C@H](C2)CO)CCCC3=CC=CC=C3

DOS

IR

Vibrations