Geometry & MOs

Info

ID:

449130

PubChem CID:

135296211

Reduced:

OPH21C24 (1)

Stoich.:

ABC21D24 (1)

Weight, g/mol:

564.209673

ΔHf, kcal/mol:

7.84

Dipole, Da:

4.4

IP(EA), eV:

 -8.46(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[5-[(3R,4R,5S,6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-5-methyl-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C2=CC=CC=C12)CP(=O)(C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations