Geometry & MOs

Info

ID:

309625

PubChem CID:

126551127

Reduced:

OH15C26 (2)

Stoich.:

AB15C26 (2)

Weight, g/mol:

510.124087

ΔHf, kcal/mol:

163.2

Dipole, Da:

0.81

IP(EA), eV:

 -8.42(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-acetyl-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

C1=CC=C(C=C1)C2=CC(=CC(=C2)C3=CC4=CC=CC=C4C5=C3OC6=C5C7=CC=CC=C7C=C6)C8=CC9=CC=CC=C9C1=C8OC2=C1C1=CC=CC=C1C=C2

DOS

IR

Vibrations