Geometry & MOs

Info

ID:

121049

PubChem CID:

50754228

Reduced:

O2N3C23H27 (1)

Stoich.:

A2B3C23D27 (1)

Weight, g/mol:

433.037579

ΔHf, kcal/mol:

3.76

Dipole, Da:

3.61

IP(EA), eV:

 -8.82(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(4-chlorophenyl)methyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(CNC(=O)C2=NOC(=C2)C3=CC(=C(C=C3)C)C)N(C)C

DOS

IR

Vibrations