Geometry & MOs

Info

ID:

449636

PubChem CID:

135300198

Reduced:

ClFN4H22C23 (1)

Stoich.:

ABC4D22E23 (1)

Weight, g/mol:

530.199715

ΔHf, kcal/mol:

58.88

Dipole, Da:

4.2

IP(EA), eV:

 -8.84(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[5-[3-[(Z)-2-chloro-1-[[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]amino]prop-1-enyl]-4-(methylideneamino)phenyl]pyrimidin-2-yl]propan-2-ol

Drug info:

PubChemData

Smile

CC[C@@H](C1=C(C=CC(=C1)C2=CN=CN=C2)F)N/C(=C(/C)\Cl)/C3=CC=CC=C3N=C

DOS

IR

Vibrations