Geometry & MOs

Info

ID:	228081
PubChem CID:	87563349
Reduced:	NS2F3O5H6C13 (1)
Stoich.:	AB2C3D5E6F13 (1)
Weight, g/mol:	365.112404
ΔH_f, kcal/mol:	-217.07
Dipole, Da:	3.79
IP(EA), eV:	-9.13(-1.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-[[(8-carbamoyl-6-formylquinazolin-4-yl)amino]methyl]phenyl]carbamic acid

Drug info:

PubChemData

Smile

C1=CC2=C(C(=C1)OS(=O)(=O)C(F)(F)F)SC3=C2C=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations