Geometry & MOs

Info

ID:

435674

PubChem CID:

135192135

Reduced:

FPN2O6C29H34 (1)

Stoich.:

ABC2D6E29F34 (1)

Weight, g/mol:

508.29506

ΔHf, kcal/mol:

-250.13

Dipole, Da:

6.84

IP(EA), eV:

 -8.16(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-methylcyclohexa-1,5-dien-1-yl]-5-butan-2-yl-2-methylidene-1-phenyl-3,4-dihydropyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)F)OCC2=C(C=CC3=C2N(C(=O)C(N3)(C)C)C)C4=C(C=C(C=C4)OCC(C)OP=O)OC

DOS

IR

Vibrations