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C18H13NO7 | Cheminformatics
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(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one

Molecular Formula : C18H13NO7 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one is a drug-like molecule.

MolName : (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one

MolecularFormula : C18H13NO7

Smiles : [O-][N+](c1c(/C=C/C(c(cc2)cc3c2OCCO3)=O)cc2OCOc2c1)=O

InChI : InChI=1S/C18H13NO7/c20-14(12-2-4-15-16(8-12)24-6-5-23-15)3-1-11-7-17-18(26-10-25-17)9-13(11)19(21)22/h1-4,7-9H,5-6,10H2

InChIK : MPNYVVFEONFXQH-UHFFFAOYSA-N

TotalMolweight : 355.301

Molweight : 355.301

MonoisotopicMass : 355.069204

CLogP : 2.4724

CLogS : -5.193

H Acceptors : 8

TotalSurfaceArea : 255.22

Relative PSA : 0.32701

PolarSurfaceArea : 99.81

Druglikeness : -12.08

Mutagenic : none

Tumorigenic : none

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 : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

AcidicOxygens : 1

StereoCon :

Click to Load Molecule:
1 - (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
2 - (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
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