Geometry & MOs

Info

ID:

222945

PubChem CID:

85333419

Reduced:

SN5O10C33H37 (1)

Stoich.:

AB5C10D33E37 (1)

Weight, g/mol:

699.326141

ΔHf, kcal/mol:

-374.48

Dipole, Da:

15.95

IP(EA), eV:

 -9.36(-1.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-chloro-6-[4-[[2,18-dimethyl-17-(6-methylheptan-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-7-yl]sulfonyl]phenoxy]benzonitrile

Drug info:

PubChemData

Smile

CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)CSCC(C(=O)NCC(=O)OCC)NC(=O)CCC(C(=O)O)N)O

DOS

IR

Vibrations