Geometry & MOs

Info

ID:	187644
PubChem CID:	77602491
Reduced:	SO3N4C25H32 (1)
Stoich.:	AB3C4D25E32 (1)
Weight, g/mol:	461.136701
ΔH_f, kcal/mol:	-102.71
Dipole, Da:	7.24
IP(EA), eV:	-8.94(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[1-[8-chloro-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

CCCC1=NC(=C(C=C1C(=O)N2CCC(C2)C3=CC=CC=N3)S)N4CCCC(C4)CC(=O)O

DOS

IR

Vibrations