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C29H24N6O6S 2-[[5-nitro-2-[(2E)-2-[[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid | Chemryt

2-[[5-nitro-2-[(2E)-2-[[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid

Molecular Formula : C29H24N6O6S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : 2-[[5-nitro-2-[(2E)-2-[[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid

MolecularFormula : C29H24N6O6S

Smiles : [O-][N+](c(cc1)cc(S(Nc(cccc2)c2C(O)=O)(=O)=O)c1N/N=C/c(cc1)ccc1N(CC1)N=C1c1ccccc1)=O

InChI : InChI=1S/C29H24N6O6S/c36-29(37)24-8-4-5-9-26(24)33-42(40,41)28-18-23(35(38)39)14-15-27(28)31-30-19-20-10-12-22(13-11-20)34-17-16-25(32-34)21-6-2-1-3-7-21/h1-15,18-19,31,33H,16-17H2,(H,36,37)

InChIK : KQJRVVQSIRWALD-UHFFFAOYSA-N

TotalMolweight : 584.612

Molweight : 584.612

MonoisotopicMass : 584.147804

CLogP : 5.6497

CLogS : -6.794

H Acceptors : 12

H Donors : 3

TotalSurfaceArea : 423.86

Relative PSA : 0.31763

PolarSurfaceArea : 177.66

Druglikeness : 0.86772

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde

Shape Index : 0.52381

Fragments : 1

Non HAtoms : 42

NonCHAtoms : 13

Electronegative Atoms : 13

Rotatable Bond : 9

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 24

Sp3Atoms : 5

Symmetricatoms : 5

Amides : 1

AcidicOxygens : 2

Request More Details | 2-[[5-nitro-2-[(2E)-2-[[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid


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