Geometry & MOs

Info

ID:	326279
PubChem CID:	126687270
Reduced:	ClO2N6C23H27 (1)
Stoich.:	AB2C6D23E27 (1)
Weight, g/mol:	404.152765
ΔH_f, kcal/mol:	-16.58
Dipole, Da:	2.82
IP(EA), eV:	-8.75(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-2-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-methylcyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

CCC1=CN=C(N=C1NCC2COCCN2C(=O)C3CCC3)C4=CNC5=C4C=C(C=N5)Cl

DOS

IR

Vibrations