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C18H17N3O5 | Cheminformatics

[(E)-[morpholin-4-yl-(4-nitrophenyl)methylidene]amino] benzoate

Molecular Formula : C18H17N3O5 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
[(E)-[morpholin-4-yl-(4-nitrophenyl)methylidene]amino] benzoate is a drug-like molecule.

MolName : [(E)-[morpholin-4-yl-(4-nitrophenyl)methylidene]amino] benzoate

MolecularFormula : C18H17N3O5

Smiles : [O-][N+](c(cc1)ccc1/C(/N1CCOCC1)=N\OC(c1ccccc1)=O)=O

InChI : InChI=1S/C18H17N3O5/c22-18(15-4-2-1-3-5-15)26-19-17(20-10-12-25-13-11-20)14-6-8-16(9-7-14)21(23)24/h1-9H,10-13H2

InChIK : KGCYWKKDAFEFMV-UHFFFAOYSA-N

TotalMolweight : 355.349

Molweight : 355.349

MonoisotopicMass : 355.116822

CLogP : 2.7375

CLogS : -3.617

H Acceptors : 8

TotalSurfaceArea : 269.25

Relative PSA : 0.29162

PolarSurfaceArea : 96.95

Druglikeness : -5.7524

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.53846

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 6

AcidicOxygens : 1

StereoCon :

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