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C17H12N4O5 | Cheminformatics
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[4-[(4E)-4-[(3-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]urea

Molecular Formula : C17H12N4O5 | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |
[4-[(4E)-4-[(3-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]urea is a drug-like molecule.

MolName : [4-[(4E)-4-[(3-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]urea

MolecularFormula : C17H12N4O5

Smiles : NC(Nc(cc1)ccc1C(OC1=O)=N/C1=C/c1cccc([N+]([O-])=O)c1)=O

InChI : InChI=1S/C17H12N4O5/c18-17(23)19-12-6-4-11(5-7-12)15-20-14(16(22)26-15)9-10-2-1-3-13(8-10)21(24)25/h1-9H,(H3,18,19,23)

InChIK : YJYUPFZLKAJOLM-UHFFFAOYSA-N

TotalMolweight : 352.305

Molweight : 352.305

MonoisotopicMass : 352.080771

CLogP : 0.7514

CLogS : -4.984

H Acceptors : 9

H Donors : 2

TotalSurfaceArea : 256.35

Relative PSA : 0.40858

PolarSurfaceArea : 139.6

Druglikeness : -2.9537

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.61538

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 2

Symmetricatoms : 2

Amides : 2

AcidicOxygens : 1

StereoCon :

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