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C30H22N2O7 | Cheminformatics
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(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

Molecular Formula : C30H22N2O7 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is not a drug-like molecule.

MolName : (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

MolecularFormula : C30H22N2O7

Smiles : Oc(cc1)cc(O2)c1C(COC(/C=C/c1cn(-c3ccccc3)nc1-c(cc1)cc3c1OCCO3)=O)=CC2=O

InChI : InChI=1S/C30H22N2O7/c33-23-8-9-24-21(15-29(35)39-26(24)16-23)18-38-28(34)11-7-20-17-32(22-4-2-1-3-5-22)31-30(20)19-6-10-25-27(14-19)37-13-12-36-25/h1-11,14-17,33H,12-13,18H2

InChIK : TUOOHRHQEMLMIY-UHFFFAOYSA-N

TotalMolweight : 522.512

Molweight : 522.512

MonoisotopicMass : 522.142703

CLogP : 3.4586

CLogS : -4.941

H Acceptors : 9

H Donors : 1

TotalSurfaceArea : 387.84

Relative PSA : 0.25015

PolarSurfaceArea : 109.11

Druglikeness : -6.4521

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.48718

Fragments : 1

Non HAtoms : 39

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 7

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 4

Aromatic Atoms : 23

Sp3Atoms : 8

Symmetricatoms : 2

Aromatic Nitrogens : 2

StereoCon :

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1 - (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
2 - (7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
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