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C22H19N2O5I | Cheminformatics
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4-[[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-iodophenoxy]methyl]benzoic acid

Molecular Formula : C22H19N2O5I | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
4-[[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-iodophenoxy]methyl]benzoic acid is not a drug-like molecule.

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

MolecularFormula : C22H19N2O5I

Smiles : N#C/C(/C(N1CCOCC1)=O)=C\c(cc1)cc(I)c1OCc(cc1)ccc1C(O)=O

InChI : InChI=1S/C22H19IN2O5/c23-19-12-16(11-18(13-24)21(26)25-7-9-29-10-8-25)3-6-20(19)30-14-15-1-4-17(5-2-15)22(27)28/h1-6,11-12H,7-10,14H2,(H,27,28)

InChIK : TYRIMSHIYDGUGF-UHFFFAOYSA-N

TotalMolweight : 518.302

Molweight : 518.302

MonoisotopicMass : 518.033871

CLogP : 2.7854

CLogS : -4.338

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 333.17

Relative PSA : 0.22898

PolarSurfaceArea : 99.86

Druglikeness : -0.19752

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB

Shape Index : 0.63333

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 4

Amides : 1

AcidicOxygens : 1

StereoCon :

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