Geometry & MOs

Info

ID:

128177

PubChem CID:

51033920

Reduced:

SN10O15C43H66 (1)

Stoich.:

AB10C15D43E66 (1)

Weight, g/mol:

303.123243

ΔHf, kcal/mol:

-678.58

Dipole, Da:

3.1

IP(EA), eV:

 -8.92(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]cyclobutane-1-carbonitrile

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)N

DOS

IR

Vibrations