Geometry & MOs

Info

ID:

445359

PubChem CID:

135266475

Reduced:

ClO2N4C29H29 (1)

Stoich.:

AB2C4D29E29 (1)

Weight, g/mol:

1041.348215

ΔHf, kcal/mol:

-4.97

Dipole, Da:

6.86

IP(EA), eV:

 -8.25(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(4-chlorophenyl)-4-[3-[2-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]ethynyl]phenyl]-1,2-dimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C(=C(N1C)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)N)C(=O)O

DOS

IR

Vibrations