Geometry & MOs

Info

ID:	223781
PubChem CID:	85335561
Reduced:	FO4N7C28H36 (1)
Stoich.:	AB4C7D28E36 (1)
Weight, g/mol:	553.281281
ΔH_f, kcal/mol:	-100.51
Dipole, Da:	6.92
IP(EA), eV:	-8.77(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-fluorophenyl)-2-[5-[[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazolidin-3-yl]acetamide

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C(=NC=N2)NC3CC(NN3)CC(=O)NC4=CC(=CC=C4)F)OCCCN(CCO)C5CC5

DOS

IR

Vibrations