Geometry & MOs

Info

ID:

242711

PubChem CID:

98461961

Reduced:

ClO3N5H22C31 (1)

Stoich.:

AB3C5D22E31 (1)

Weight, g/mol:

547.141117

ΔHf, kcal/mol:

107.27

Dipole, Da:

4.09

IP(EA), eV:

 -8.76(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-1-(2-chlorophenyl)-N-[[(2S)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]methoxy]methanimine

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[C@@H]2C3=C(C=CC4=CC=CC=C43)OC5=C2C6=NC(=NN6C=N5)CO/N=C/C7=CC=CC=C7Cl

DOS

IR

Vibrations