Geometry & MOs

Info

ID:

326060

PubChem CID:

126686290

Reduced:

N3O7C24H29 (1)

Stoich.:

A3B7C24D29 (1)

Weight, g/mol:

503.210344

ΔHf, kcal/mol:

-176.15

Dipole, Da:

3.42

IP(EA), eV:

 -8.85(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-morpholin-4-ylethyl)acetamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CO[C@@H]2[C@@H]([C@H](O[C@H]3[C@H]2OC(OC3)C4=CC=CC=C4)OCCCN=[N+]=[N-])O

DOS

IR

Vibrations