Geometry & MOs

Info

ID:

187590

PubChem CID:

77595274

Reduced:

S2N3F4O5H31C37 (1)

Stoich.:

A2B3C4D5E31F37 (1)

Weight, g/mol:

703.340607

ΔHf, kcal/mol:

-165.4

Dipole, Da:

3.88

IP(EA), eV:

 -8.23(-1.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-[4,6-bis(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F.CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O

DOS

IR

Vibrations