Geometry & MOs

Info

ID:

305355

PubChem CID:

124772053

Reduced:

SN3O5C21H21 (1)

Stoich.:

AB3C5D21E21 (1)

Weight, g/mol:

450.208947

ΔHf, kcal/mol:

-50.95

Dipole, Da:

7.6

IP(EA), eV:

 -9.45(-2.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(11R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-11-methyl-9-oxo-10-(pyridin-3-ylmethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)N2C(=S)N[C@@H]3[C@@H]([C@@]2(OC4=C3C=C(C=C4)[N+](=O)[O-])C)C

DOS

IR

Vibrations