Geometry & MOs

Info

ID:

121052

PubChem CID:

50754332

Reduced:

ClO2N3H24C25 (1)

Stoich.:

AB2C3D24E25 (1)

Weight, g/mol:

493.11325

ΔHf, kcal/mol:

-28.81

Dipole, Da:

8.22

IP(EA), eV:

 -8.57(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-(difluoromethyl)-4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-11-methyl-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=CC=C1NC(=O)C2=CC=C(C=C2)N3CCCN(C3=O)CC4=CC=C(C=C4)Cl

DOS

IR

Vibrations