Geometry & MOs

Info

ID:

309627

PubChem CID:

126551161

Reduced:

ClSN9C25H30 (1)

Stoich.:

ABC9D25E30 (1)

Weight, g/mol:

535.192108

ΔHf, kcal/mol:

102.91

Dipole, Da:

5.22

IP(EA), eV:

 -8.4(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-[2-(dimethylamino)ethyl]-3-ethynylquinolin-4-one

Drug info:

PubChemData

Smile

CCC1=C(C2=C(N1)N=C(N=C2N3CC[C@@H](C3)N)SC4=CC5=C(C=C4)C(=NC(=N5)C)N6CC(C6)CN)Cl

DOS

IR

Vibrations