Geometry & MOs

Info

ID:	187553
PubChem CID:	77590768
Reduced:	BrSF2N2O4C21H21 (1)
Stoich.:	ABC2D2E4F21G21 (1)
Weight, g/mol:	414.216809
ΔH_f, kcal/mol:	-224.87
Dipole, Da:	2.85
IP(EA), eV:	-9.48(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[2-(1,2,3,4-tetrahydroquinolin-6-ylamino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

COC(=O)CC(C1=CC=C(S1)Br)NC(=O)C2CCC(NC2=O)CC3=CC(=C(C=C3)F)F

DOS

IR

Vibrations