Geometry & MOs

Info

ID:

309891

PubChem CID:

126565196

Reduced:

FO2N5C39H40 (1)

Stoich.:

AB2C5D39E40 (1)

Weight, g/mol:

577.202672

ΔHf, kcal/mol:

-10.88

Dipole, Da:

3.4

IP(EA), eV:

 -8.5(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[3-(1-aminocyclopropyl)cyclobutyl]-7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinoline-2-carboxylic acid

Drug info:

PubChemData

Smile

C1CCN(C1)CCOC2=CC(=CC(=C2)C3=C4C=C(NC4=CC=C3)C5=NCCC6=C5C=C(C=C6)C7=CC(=CN=C7)OC8CCNCC8)F

DOS

IR

Vibrations