Geometry & MOs

Info

ID:

224172

PubChem CID:

85339161

Reduced:

NSO14C50H57 (1)

Stoich.:

ABC14D50E57 (1)

Weight, g/mol:

929.271327

ΔHf, kcal/mol:

-499.53

Dipole, Da:

4.9

IP(EA), eV:

 -8.78(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide;but-2-enedioic acid

Drug info:

PubChemData

Smile

CC1=C2C(C(=O)C3(C(CC(C(C2(C)C)(CC1OC(=O)C(C(C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)O)O)OC(=O)C6=CC=CC=C6)C7(COC7CC3OCSC)OC(=O)C)C)OC(=O)C

DOS

IR

Vibrations