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C10H8NO3Cl | Cheminformatics
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4-[[(Z)-2-chloro-3-oxoprop-1-enyl]amino]benzoic acid

Molecular Formula : C10H8NO3Cl | Mutagenic : low | Tumorigenic : none | Reproductive Effective : none |
4-[[(Z)-2-chloro-3-oxoprop-1-enyl]amino]benzoic acid is a drug-like molecule.

MolName : 4-[[(Z)-2-chloro-3-oxoprop-1-enyl]amino]benzoic acid

MolecularFormula : C10H8NO3Cl

Smiles : OC(c(cc1)ccc1N/C=C(/C=O)\Cl)=O

InChI : InChI=1S/C10H8ClNO3/c11-8(6-13)5-12-9-3-1-7(2-4-9)10(14)15/h1-6,12H,(H,14,15)

InChIK : AGFUQBOGCOWSKN-UHFFFAOYSA-N

TotalMolweight : 225.631

Molweight : 225.631

MonoisotopicMass : 225.019271

CLogP : 0.7286

CLogS : -2.882

H Acceptors : 4

H Donors : 2

TotalSurfaceArea : 168.49

Relative PSA : 0.30055

PolarSurfaceArea : 66.4

Druglikeness : -2.4767

Mutagenic : low

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : 2-halo-enone

Shape Index : 0.73333

Fragments : 1

Non HAtoms : 15

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 1

Symmetricatoms : 2

AcidicOxygens : 1

StereoCon :

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