Geometry & MOs

Info

ID:	182517
PubChem CID:	76899195
Reduced:	BrNOS2H8C13 (1)
Stoich.:	ABCD2E8F13 (1)
Weight, g/mol:	600.160947
ΔH_f, kcal/mol:	44.36
Dipole, Da:	3.44
IP(EA), eV:	-8.47(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfinylethylamino)methyl]furan-2-yl]quinazolin-4-amine;dihydrate

Drug info:

PubChemData

Smile

C1=CC(=C2NC(=CS2)C3=CC=C(S3)Br)C(=O)C=C1

DOS

IR

Vibrations