Geometry & MOs

Info

ID:

192983

PubChem CID:

78331586

Reduced:

SCl2N2O2H19C22 (1)

Stoich.:

AB2C2D2E19F22 (1)

Weight, g/mol:

453.129317

ΔHf, kcal/mol:

3.88

Dipole, Da:

6.03

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.839639

Charge, e:

 0

Chem-info

IUPAC name:

10-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one

Drug info:

PubChemData

Smile

CC1=CC(OC2=[N+](C(=S)N(C(=O)C12)C3=CC(=CC=C3)Cl)C4=CC(=CC=C4)Cl)(C)C

DOS

IR

Vibrations