Geometry & MOs

Info

ID:	146230
PubChem CID:	53655414
Reduced:	N4P4C18O21H26 (1)
Stoich.:	A4B4C18D21E26 (1)
Weight, g/mol:	462.065031
ΔH_f, kcal/mol:	-1161.53
Dipole, Da:	7.81
IP(EA), eV:	-9.98(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-N-[4-[4-(4-chlorobenzoyl)anilino]quinazolin-6-yl]prop-2-enamide

Drug info:

PubChemData

Smile

C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O)N4C=CC(=O)NC4=O)O

DOS

IR

Vibrations