Geometry & MOs

Info

ID:

425964

PubChem CID:

135133779

Reduced:

ClFO2N5H25C27 (1)

Stoich.:

ABC2D5E25F27 (1)

Weight, g/mol:

588.217115

ΔHf, kcal/mol:

-33.56

Dipole, Da:

9.41

IP(EA), eV:

 -8.55(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(1R)-1-(3-chlorophenyl)propyl]-7-[2-(2-chloro-4-piperidin-4-ylanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)[C@@H](CO)N2CCN3C=C(C=C3C2=O)C4=NC(=NC=C4C)NC5=C(C=C(C=C5)F)Cl

DOS

IR

Vibrations