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C23H22N3O5 | Cheminformatics

6-nitro-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]chromen-2-one

Molecular Formula : C23H22N3O5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 6-nitro-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]chromen-2-one

MolecularFormula : C23H22N3O5

Smiles : [O-][N+](c(cc1)cc(C=C2C(N3CC[NH+](C/C=C/c4ccccc4)CC3)=O)c1OC2=O)=O

InChI : InChI=1S/C23H21N3O5/c27-22(20-16-18-15-19(26(29)30)8-9-21(18)31-23(20)28)25-13-11-24(12-14-25)10-4-7-17-5-2-1-3-6-17/h1-9,15-16H,10-14H2/p+1

InChIK : WWGLYYFBGKRSDN-UHFFFAOYSA-O

TotalMolweight : 420.444

Molweight : 420.444

MonoisotopicMass : 420.155947

CLogP : 1.4227

CLogS : -3.468

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 329.84

Relative PSA : 0.2657

PolarSurfaceArea : 96.87

Druglikeness : -3.3358

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; aromatic nitro

Shape Index : 0.6129

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 4

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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