Geometry & MOs

Info

ID:

436754

PubChem CID:

135210599

Reduced:

S2N9O15C72H85 (1)

Stoich.:

A2B9C15D72E85 (1)

Weight, g/mol:

446.177647

ΔHf, kcal/mol:

-525.29

Dipole, Da:

19.68

IP(EA), eV:

 -8.73(-1.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6,6-dimethyl-8-[(4-methylsulfinylpiperazin-1-yl)methyl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

Drug info:

PubChemData

Smile

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)CNC(=O)C(CSC6CCC6SCC(C(=O)NCC(=O)O[C@]7(C8=C(COC7=O)C(=O)N9CC1=CC2=CC=CC=C2N=C1C9=C8)CC)NC(C)(C)C)NC(=O)CCC(C)(C)OCC(C)(C(=O)C(C)(C)C)N

DOS

IR

Vibrations