Geometry & MOs

Info

ID:

121911

PubChem CID:

50786486

Reduced:

OSN6H24C25 (1)

Stoich.:

ABC6D24E25 (1)

Weight, g/mol:

456.173231

ΔHf, kcal/mol:

95.59

Dipole, Da:

4.47

IP(EA), eV:

 -8.79(-1.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(2,6-dimethylphenyl)-2-[[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)NC(=O)CSC2=NN=C3N2C=CN4C3=CC(=N4)C5=CC(=C(C=C5)C)C)C

DOS

IR

Vibrations