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C19H16N2O5 | Cheminformatics

3-[5-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

Molecular Formula : C19H16N2O5 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
3-[5-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is a drug-like molecule.

MolName : 3-[5-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

MolecularFormula : C19H16N2O5

Smiles : N#C/C(/C(N1CCOCC1)=O)=C\c1ccc(-c2cccc(C(O)=O)c2)o1

InChI : InChI=1S/C19H16N2O5/c20-12-15(18(22)21-6-8-25-9-7-21)11-16-4-5-17(26-16)13-2-1-3-14(10-13)19(23)24/h1-5,10-11H,6-9H2,(H,23,24)

InChIK : WXCXGKBUPABOKQ-UHFFFAOYSA-N

TotalMolweight : 352.345

Molweight : 352.345

MonoisotopicMass : 352.105923

CLogP : 1.9391

CLogS : -3.441

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 272.82

Relative PSA : 0.2947

PolarSurfaceArea : 103.77

Druglikeness : 0.2425

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB

Shape Index : 0.57692

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 6

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 1

StereoCon :

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