Geometry & MOs

Info

ID:

121912

PubChem CID:

50786487

Reduced:

OSN6H24C25 (1)

Stoich.:

ABC6D24E25 (1)

Weight, g/mol:

442.157581

ΔHf, kcal/mol:

93.99

Dipole, Da:

4.09

IP(EA), eV:

 -8.87(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations