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C26H18N4O3S (3E)-9-oxo-3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid | Chemryt

(3E)-9-oxo-3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

Molecular Formula : C26H18N4O3S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : (3E)-9-oxo-3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

MolecularFormula : C26H18N4O3S

Smiles : OC(c(cc1)cc(N=C2N3CC/C2=C\c2cn(-c4ccccc4)nc2-c2cccs2)c1C3=O)=O

InChI : InChI=1S/C26H18N4O3S/c31-25-20-9-8-17(26(32)33)14-21(20)27-24-16(10-11-29(24)25)13-18-15-30(19-5-2-1-3-6-19)28-23(18)22-7-4-12-34-22/h1-9,12-15H,10-11H2,(H,32,33)

InChIK : OXKBDWDRUHDUFZ-UHFFFAOYSA-N

TotalMolweight : 466.52

Molweight : 466.52

MonoisotopicMass : 466.109961

CLogP : 3.4217

CLogS : -4.9

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 336.79

Relative PSA : 0.27447

PolarSurfaceArea : 116.03

Druglikeness : 6.743

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Shape Index : 0.47059

Fragments : 1

Non HAtoms : 34

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 4

Rings Closures : 6

Small Rings : 6

Aromatic Rings : 4

Aromatic Atoms : 22

Sp3Atoms : 3

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 2

AcidicOxygens : 1

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