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C13H11N5O2 | Cheminformatics
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4-(7H-purin-6-ylmethylamino)benzoic acid

Molecular Formula : C13H11N5O2 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : low |
4-(7H-purin-6-ylmethylamino)benzoic acid is a drug-like molecule.

MolName : 4-(7H-purin-6-ylmethylamino)benzoic acid

MolecularFormula : C13H11N5O2

Smiles : OC(c(cc1)ccc1NCc1ncnc2c1[nH]cn2)=O

InChI : InChI=1S/C13H11N5O2/c19-13(20)8-1-3-9(4-2-8)14-5-10-11-12(17-6-15-10)18-7-16-11/h1-4,6-7,14H,5H2,(H,19,20)(H,15,16,17,18)

InChIK : DVABKMRLDYAALB-UHFFFAOYSA-N

TotalMolweight : 269.263

Molweight : 269.263

MonoisotopicMass : 269.091275

CLogP : 0.4127

CLogS : -3.088

H Acceptors : 7

H Donors : 3

TotalSurfaceArea : 202.79

Relative PSA : 0.41669

PolarSurfaceArea : 103.79

Druglikeness : 0.455

Mutagenic : high

Tumorigenic : high

Reproductive Effective : low

Irritant : none

Nasty Functions :

Shape Index : 0.6

Fragments : 1

Non HAtoms : 20

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 15

Sp3Atoms : 2

Symmetricatoms : 2

Amines : 1

Aromatic Amines : 1

Aromatic Nitrogens : 4

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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