Geometry & MOs

Info

ID:	299956
PubChem CID:	118043410
Reduced:	Cl2O3N5C23H23 (1)
Stoich.:	A2B3C5D23E23 (1)
Weight, g/mol:	463.141117
ΔH_f, kcal/mol:	-33.95
Dipole, Da:	7.94
IP(EA), eV:	-8.73(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-N-methoxy-3-[2-[[(1R,2S)-2-(prop-2-ynoylamino)cyclopentyl]amino]quinazolin-6-yl]benzamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C(=C1Cl)C2=CC3=CN=C(N=C3C=C2)NC4CNCC4NC(=O)C=C)Cl)OC

DOS

IR

Vibrations