Geometry & MOs

Info

ID:

143676

PubChem CID:

53246657

Reduced:

ClFO2N4H22C25 (1)

Stoich.:

ABC2D4E22F25 (1)

Weight, g/mol:

871.5823

ΔHf, kcal/mol:

-43.86

Dipole, Da:

5.4

IP(EA), eV:

 -8.92(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide;(Z)-octadec-9-enoic acid

Drug info:

PubChemData

Smile

C[C@]1(CC2(C3=C(O1)C=CC(=C3)C4=CC(=CN=C4)Cl)C(=O)N(C(=N2)N)C)CC5=CC(=CC=C5)F

DOS

IR

Vibrations