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100008 84 2 | Cheminformatics

Chemical : 1,3-Diphenyl[1]benzopyrano[4,3-c]pyrazol-4(1H)-one

Casrn : 100008-84-2

MolName : 1,3-Diphenyl[1]benzopyrano[4,3-c]pyrazol-4(1H)-one

MolecularFormula : C22H14N2O2

Smiles : O=C1Oc(cccc2)c2-c2c1c(-c1ccccc1)nn2-c1ccccc1

InChI : InChI=1S/C22H14N2O2/c25-22-19-20(15-9-3-1-4-10-15)23-24(16-11-5-2-6-12-16)21(19)17-13-7-8-14-18(17)26-22/h1-14H

InChIK : ZPXTZMAWXDLUOO-UHFFFAOYSA-N

CanonicalSyTyLFy : bd055ba22e605102

TotalMolweight : 338.365

Molweight : 338.365

MonoisotopicMass : 338.105528

CLogP : 3.9995

CLogS : -5.291

H Acceptors : 4

TotalSurfaceArea : 254.75

Relative PSA : 0.16047

PolarSurfaceArea : 44.12

Druglikeness : 3.1859

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.42308

Molecula Flexibility : 0.2592

Molecular Complexity : 0.94206

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 2

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 23

Sp3Atoms : 1

Symmetricatoms : 4

Aromatic Nitrogens : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100016-58-8nonehighnoneC19H19NO5341.3621.8385
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100-92-5nonenonenoneC11H17N163.2631.1672
100005-12-7nonenonelowC11H10NCl191.662.2675
1000269-65-7nonenonenoneC12H19N3205.3040.25629
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100-79-8nonelownoneC6H12O3132.158-9.8672
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100011-00-5nonenonenoneC15H24O2236.354-18.044
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100009-88-9nonenonenoneC18H45N7359.604-4.1108
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100012-67-7highhighhighC12H12O5236.222-19.846
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100-53-8nonehighhighC7H8S124.207-6.3177
100-62-9lownonenoneC7H7N105.14-1.1924
100020-34-6nonenonenoneC13H18S2238.418-0.23079
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
1000284-53-6nonenonehighC18H36O2284.482-15.583
100010-99-9nonenonenoneC11H24O2188.31-23.185
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
10000-51-8nonenonenoneC14H15NO3245.2770.10503
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
1000-50-6nonenonehighC6H15ClSi150.724-84.768
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
1000269-66-8nonenonenoneC12H20N4220.3190.5423
1000-57-3highnonelowC6H16SSn238.969-7.4261
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
100021-05-4nonenonenoneC21H28O2312.4510.95307
10003-67-5nonenonenoneC33H62O6554.849-22.973
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100009-92-5nonenonenoneC20H23NO4341.4064.6216
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100-82-3nonenonenoneC7H8NF125.146-3.4112
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100-56-1highlowlowC6H5ClHg313.149-2.3575
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
100-70-9nonenonenoneC6H4N2104.112-6.0498
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100-49-2nonenonenoneC7H14O114.187-9.3679
1000018-07-4nonenonenoneC14H13N3O239.2771.9531