Geometry & MOs

Info

ID:

121485

PubChem CID:

50770553

Reduced:

BrClOS2N4H14C21 (1)

Stoich.:

ABCD2E4F14G21 (1)

Weight, g/mol:

461.98458

ΔHf, kcal/mol:

93.2

Dipole, Da:

5.39

IP(EA), eV:

 -9.17(-1.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

12-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CN2C(=O)C3=C(C=CS3)N4C2=NN=C4SCC5=CC=C(C=C5)Br)Cl

DOS

IR

Vibrations