Geometry & MOs

Info

ID:	298913
PubChem CID:	117664319
Reduced:	FO2N5C16H20 (1)
Stoich.:	AB2C5D16E20 (1)
Weight, g/mol:	529.144759
ΔH_f, kcal/mol:	-78.34
Dipole, Da:	5.08
IP(EA), eV:	-9.4(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chloro-2-fluorophenyl)-6-[3-(3,5-dihydro-1H-pyrrolo[3,4-c]azepin-2-yl)propoxy]-7-methoxyquinazolin-4-amine;hydrochloride

Drug info:

PubChemData

Smile

C1[C@@H]2CN(C[C@@H]2CC1NCC3=C4C(=CNC4=NC=N3)F)C(=O)CO

DOS

IR

Vibrations