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C13H16N4O3 | Cheminformatics

2-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid

Molecular Formula : C13H16N4O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 2-[(Z)-[4,5-dihydro-1H-imidazol-2-yl(2-hydroxyethyl)hydrazinylidene]methyl]benzoic acid

MolecularFormula : C13H16N4O3

Smiles : OCCN(C1=NCCN1)/N=C\c(cccc1)c1C(O)=O

InChI : InChI=1S/C13H16N4O3/c18-8-7-17(13-14-5-6-15-13)16-9-10-3-1-2-4-11(10)12(19)20/h1-4,9,18H,5-8H2,(H,14,15)(H,19,20)

InChIK : DDTCBWSQOLNZAX-UHFFFAOYSA-N

TotalMolweight : 276.295

Molweight : 276.295

MonoisotopicMass : 276.122241

CLogP : 0.3565

CLogS : -2.233

H Acceptors : 7

H Donors : 3

TotalSurfaceArea : 214.74

Relative PSA : 0.35983

PolarSurfaceArea : 97.52

Druglikeness : 6.2157

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.5

Fragments : 1

Non HAtoms : 20

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 5

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 6

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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