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C22H14NO5Cl | Cheminformatics
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[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-chlorobenzoate

Molecular Formula : C22H14NO5Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-chlorobenzoate is a drug-like molecule.

MolName : [4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-chlorobenzoate

MolecularFormula : C22H14NO5Cl

Smiles : [O-][N+](c1cccc(/C=C/C(c(cc2)ccc2OC(c(cc2)ccc2Cl)=O)=O)c1)=O

InChI : InChI=1S/C22H14ClNO5/c23-18-9-5-17(6-10-18)22(26)29-20-11-7-16(8-12-20)21(25)13-4-15-2-1-3-19(14-15)24(27)28/h1-14H

InChIK : QCVBPFVDEWLAHU-UHFFFAOYSA-N

TotalMolweight : 407.808

Molweight : 407.808

MonoisotopicMass : 407.056051

CLogP : 4.4187

CLogS : -6.506

H Acceptors : 6

TotalSurfaceArea : 303.87

Relative PSA : 0.21884

PolarSurfaceArea : 89.19

Druglikeness : -4.8382

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.65517

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 2

Symmetricatoms : 4

AcidicOxygens : 1

StereoCon :

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