Geometry & MOs

Info

ID:

447015

PubChem CID:

135279561

Reduced:

BrFSN4O5C33H46 (1)

Stoich.:

ABCD4E5F33G46 (1)

Weight, g/mol:

511.280807

ΔHf, kcal/mol:

-207.11

Dipole, Da:

5.77

IP(EA), eV:

 -7.06(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-methyl-1-[[5-[(3Z)-3-[4-(4-methylpiperazin-1-yl)pyrrolo[3,2-c]pyridin-2-ylidene]-1,2-dihydropyrazolo[3,4-c]pyridin-5-yl]pyridin-3-yl]amino]butan-1-ol

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@@H](CC1=CC(=C(C=C1)OC2=C3C(=CN(C3=NC=C2)COCCS(C)(C)C)Br)F)C(=O)NC4CCCCC4

DOS

IR

Vibrations