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C18H10NO5Br | Cheminformatics
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6-bromo-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one

Molecular Formula : C18H10NO5Br | Mutagenic : high | Tumorigenic : none | Reproductive Effective : none |
6-bromo-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one is a drug-like molecule.

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

MolecularFormula : C18H10NO5Br

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

InChI : InChI=1S/C18H10BrNO5/c19-13-5-7-17-12(9-13)10-15(18(22)25-17)16(21)6-4-11-2-1-3-14(8-11)20(23)24/h1-10H

InChIK : DAXBKKRKMQZGHF-UHFFFAOYSA-N

TotalMolweight : 400.183

Molweight : 400.183

MonoisotopicMass : 398.974235

CLogP : 2.9156

CLogS : -5.25

H Acceptors : 6

TotalSurfaceArea : 258.53

Relative PSA : 0.25722

PolarSurfaceArea : 89.19

Druglikeness : -8.039

Mutagenic : high

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.56

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 2

AcidicOxygens : 1

StereoCon :

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