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C23H14N3O5I | Cheminformatics
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4-[6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid

Molecular Formula : C23H14N3O5I | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
4-[6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is not a drug-like molecule.

MolName : 4-[6-iodo-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid

MolecularFormula : C23H14N3O5I

Smiles : [O-][N+](c1cccc(/C=C/C(N2c(cc3)ccc3C(O)=O)=Nc(ccc(I)c3)c3C2=O)c1)=O

InChI : InChI=1S/C23H14IN3O5/c24-16-7-10-20-19(13-16)22(28)26(17-8-5-15(6-9-17)23(29)30)21(25-20)11-4-14-2-1-3-18(12-14)27(31)32/h1-13H,(H,29,30)

InChIK : DKRKUZQTJLPPTN-UHFFFAOYSA-N

TotalMolweight : 539.28

Molweight : 539.28

MonoisotopicMass : 538.99782

CLogP : 3.3107

CLogS : -6.547

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 330.85

Relative PSA : 0.25589

PolarSurfaceArea : 115.79

Druglikeness : -2.8581

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.46875

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 2

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 2

StereoCon :

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