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C18H10N2O7 | Cheminformatics
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6-nitro-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one

Molecular Formula : C18H10N2O7 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
6-nitro-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one is a drug-like molecule.

MolName : 6-nitro-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one

MolecularFormula : C18H10N2O7

Smiles : [O-][N+](c1cccc(/C=C/C(C2=Cc(cc(cc3)[N+]([O-])=O)c3OC2=O)=O)c1)=O

InChI : InChI=1S/C18H10N2O7/c21-16(6-4-11-2-1-3-13(8-11)19(23)24)15-10-12-9-14(20(25)26)5-7-17(12)27-18(15)22/h1-10H

InChIK : HCPPFFHQSACVBP-UHFFFAOYSA-N

TotalMolweight : 366.284

Molweight : 366.284

MonoisotopicMass : 366.048803

CLogP : 1.2688

CLogS : -4.876

H Acceptors : 9

TotalSurfaceArea : 263.57

Relative PSA : 0.36772

PolarSurfaceArea : 135.01

Druglikeness : -6.249

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.55556

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 3

AcidicOxygens : 2

StereoCon :

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1 - 6-nitro-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
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