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C23H24N7O4S 2-[[1,8-diamino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-cyano-2,7-naphthyridin-2-ium-3-yl]sulfanyl]acetate | Chemryt

2-[[1,8-diamino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-cyano-2,7-naphthyridin-2-ium-3-yl]sulfanyl]acetate

Molecular Formula : C23H24N7O4S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : 2-[[1,8-diamino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-cyano-2,7-naphthyridin-2-ium-3-yl]sulfanyl]acetate

MolecularFormula : C23H24N7O4S

Smiles : Nc(nc1N2CC[NH+](Cc(cc3)cc4c3OCO4)CC2)c2c(N)[nH+]c(SCC([O-])=O)cc2c1C#N

InChI : InChI=1S/C23H23N7O4S/c24-9-15-14-8-18(35-11-19(31)32)27-21(25)20(14)22(26)28-23(15)30-5-3-29(4-6-30)10-13-1-2-16-17(7-13)34-12-33-16/h1-2,7-8H,3-6,10-12H2,(H2,25,27)(H2,26,28)(H,31,32)/p+1

InChIK : IATCOQLNZPBWKW-UHFFFAOYSA-O

TotalMolweight : 494.555

Molweight : 494.555

MonoisotopicMass : 494.161048

CLogP : -1.91

CLogS : -6.089

H Acceptors : 11

H Donors : 4

TotalSurfaceArea : 359.65

Relative PSA : 0.3921

PolarSurfaceArea : 194.43

Druglikeness : -2.1499

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : 1,3-diamino-aryl

Shape Index : 0.54286

Fragments : 1

Non HAtoms : 35

NonCHAtoms : 12

Electronegative Atoms : 12

Rotatable Bond : 6

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 12

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

Aromatic Nitrogens : 2

BasicNitrogens : 3

AcidicOxygens : 1

Request More Details | 2-[[1,8-diamino-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-cyano-2,7-naphthyridin-2-ium-3-yl]sulfanyl]acetate


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