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C21H20N4O6 | Cheminformatics
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(E)-3-(3-nitrophenyl)-N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide

Molecular Formula : C21H20N4O6 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-3-(3-nitrophenyl)-N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide is a drug-like molecule.

MolName : (E)-3-(3-nitrophenyl)-N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide

MolecularFormula : C21H20N4O6

Smiles : [O-][N+](c1cccc(/C=C/C(NCCCNC(/C=C/c2cccc([N+]([O-])=O)c2)=O)=O)c1)=O

InChI : InChI=1S/C21H20N4O6/c26-20(10-8-16-4-1-6-18(14-16)24(28)29)22-12-3-13-23-21(27)11-9-17-5-2-7-19(15-17)25(30)31/h1-2,4-11,14-15H,3,12-13H2,(H,22,26)(H,23,27)

InChIK : OZQFYXSZJUBMRC-UHFFFAOYSA-N

TotalMolweight : 424.412

Molweight : 424.412

MonoisotopicMass : 424.138286

CLogP : 1.3018

CLogS : -4.788

H Acceptors : 10

H Donors : 2

TotalSurfaceArea : 333.06

Relative PSA : 0.32979

PolarSurfaceArea : 149.84

Druglikeness : -4.4588

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.67742

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 10

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 5

Symmetricatoms : 15

Amides : 2

AcidicOxygens : 2

StereoCon :

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