Geometry & MOs

Info

ID:	159212
PubChem CID:	57264400
Reduced:	OC4H7 (2)
Stoich.:	AB4C7 (2)
Weight, g/mol:	409.179027
ΔH_f, kcal/mol:	-101.93
Dipole, Da:	1.71
IP(EA), eV:	-9.06(1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(N-[6-(3-hydroxy-3-methylbut-1-ynyl)quinazolin-4-yl]anilino)-3-methylphenol

Drug info:

PubChemData

Smile

CCC1(OCC=C(O1)C)C

DOS

IR

Vibrations