Geometry & MOs

Info

ID:

446890

PubChem CID:

135278480

Reduced:

BrSN6O8C49H51 (1)

Stoich.:

ABC6D8E49F51 (1)

Weight, g/mol:

494.188881

ΔHf, kcal/mol:

-127.81

Dipole, Da:

7.67

IP(EA), eV:

 -8.56(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-methyl-1-[[5-[(3Z)-3-(4-thiophen-2-ylindol-2-ylidene)-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl]pyridin-3-yl]amino]butan-1-ol

Drug info:

PubChemData

Smile

CC(C)[C@@H](C1=CC(=NO1)OCCN2CCN(CC2)CCOC3=CC=C(C=C3)OC4=C(SC5=C4C=CC(=C5)O)C6=CC=C(C=C6)Br)C(=O)N7C[C@@H](C[C@H]7C(=O)NCC8=CC=C(C=C8)C#N)O

DOS

IR

Vibrations