Geometry & MOs

Info

ID:

169923

PubChem CID:

75168091

Reduced:

ClSN9O25C80H90 (1)

Stoich.:

ABC9D25E80F90 (1)

Weight, g/mol:

486.196823

ΔHf, kcal/mol:

-821.28

Dipole, Da:

8.52

IP(EA), eV:

 -7.76(-1.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-phenyl-1-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole

Drug info:

PubChemData

Smile

CCOCCOC1=CC=C(C=C1)S(=O)(=O)NC(=O)CC2C(=O)NC3C4=CC(=C(C(=C4)OC5=C(C=C(C=C5)C(C(C(=O)N2)NC(=O)C(CC(C)C)NC)O)Cl)OC6C(C(C(C(O6)CO)O)O)O)OC7=CC=C(C=C7)C(C8C(=O)NC(C9=C1C(=CC(=C9)O)C(C2=C1C=C(C=C2)C(C(=O)N8)NC3=O)(O)O)C(=O)NC1C2CC3CC(C2)CC1C3)O

DOS

IR

Vibrations