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C22H15N3O5 | Cheminformatics
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(E)-2-cyano-3-naphthalen-1-yl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

Molecular Formula : C22H15N3O5 | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |
(E)-2-cyano-3-naphthalen-1-yl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is a drug-like molecule.

MolName : (E)-2-cyano-3-naphthalen-1-yl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

MolecularFormula : C22H15N3O5

Smiles : N#C/C(/C(Nc(cc1OCCOc1c1)c1[N+]([O-])=O)=O)=C\c1cccc2ccccc12

InChI : InChI=1S/C22H15N3O5/c23-13-16(10-15-6-3-5-14-4-1-2-7-17(14)15)22(26)24-18-11-20-21(30-9-8-29-20)12-19(18)25(27)28/h1-7,10-12H,8-9H2,(H,24,26)

InChIK : KVVIMFHWGIGHOE-UHFFFAOYSA-N

TotalMolweight : 401.377

Molweight : 401.377

MonoisotopicMass : 401.101172

CLogP : 3.2399

CLogS : -6.018

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 300.94

Relative PSA : 0.29401

PolarSurfaceArea : 117.17

Druglikeness : -13.903

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.5

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 5

Amides : 1

AcidicOxygens : 1

StereoCon :

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1 - (E)-2-cyano-3-naphthalen-1-yl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
2 - (E)-2-cyano-3-naphthalen-1-yl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
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