Geometry & MOs

Info

ID:

445361

PubChem CID:

135266493

Reduced:

ClS2O5N7H42C43 (1)

Stoich.:

AB2C5D7E42F43 (1)

Weight, g/mol:

941.422013

ΔHf, kcal/mol:

0.67

Dipole, Da:

6.67

IP(EA), eV:

 -8.49(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(4-fluorophenyl)-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-4-[3-[4-[4-[2-[4-(phenylsulfanylamino)-3-(trifluoromethylsulfanyl)cyclohex-2-en-1-yl]hydrazinyl]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxamide

Drug info:

PubChemData

Smile

CNC(=O)C1=C(C(=CN1C)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)(=O)C6=CC(=C(C=C6)NCCSC7=CC=CC=C7)[N+](=O)[O-]

DOS

IR

Vibrations