Geometry & MOs

Info

ID:	218812
PubChem CID:	85090015
Reduced:	BSN3O7C24H28 (1)
Stoich.:	ABC3D7E24F28 (1)
Weight, g/mol:	513.181232
ΔH_f, kcal/mol:	-261.27
Dipole, Da:	7.5
IP(EA), eV:	-9.41(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(2,7-dimethyl-4-oxo-4aH-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide

Drug info:

PubChemData

Smile

B(C(CC(C)C)NOC(=O)C(CC1=CC=CC=C1)NC(=O)S(=O)(=O)C2=CC=CC3=C2N=CC=C3)(O)O

DOS

IR

Vibrations