Geometry & MOs

Info

ID:	313652
PubChem CID:	126616801
Reduced:	SCl2O2N3H31C34 (1)
Stoich.:	AB2C2D3E31F34 (1)
Weight, g/mol:	341.164046
ΔH_f, kcal/mol:	41.59
Dipole, Da:	7.47
IP(EA), eV:	-8.77(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[6-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-5,7-dihydrocyclopenta[c]pyridin-6-yl]methanamine

Drug info:

PubChemData

Smile

C1CC1N2C3=C(C=C(C=C3)C(C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)C(=N2)C6CCN(CC6)CC7=CC(=CS7)C(=O)O

DOS

IR

Vibrations