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25977 78 0 | Cheminformatics

Chemical : (1e)-1-(2-nitrophenyl)-3-phenyltriaz-1-ene

Casrn : 25977-78-0

MolName : (1e)-1-(2-nitrophenyl)-3-phenyltriaz-1-ene

MolecularFormula : C12H10N4O2

Smiles : [O-][N+](c(cccc1)c1/N=N/Nc1ccccc1)=O

InChI : InChI=1S/C12H10N4O2/c17-16(18)12-9-5-4-8-11(12)14-15-13-10-6-2-1-3-7-10/h1-9H,(H,13,14)

InChIK : CJKVUAVRBPXZBX-UHFFFAOYSA-N

CanonicalSyTyLFy : 1697daa633d048ec

TotalMolweight : 242.237

Molweight : 242.237

MonoisotopicMass : 242.080376

CLogP : 4.476

CLogS : -3.628

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 191.17

Relative PSA : 0.33949

PolarSurfaceArea : 82.57

Druglikeness : -9.8639

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.61111

Molecula Flexibility : 0.38031

Molecular Complexity : 0.63297

Fragments : 1

Non HAtoms : 18

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 3

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 1

Symmetricatoms : 2

AcidicOxygens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
10003-67-5nonenonenoneC33H62O6554.849-22.973
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
1000269-65-7nonenonenoneC12H19N3205.3040.25629
1000-63-1nonenonehighC8H18O130.23-19.78
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100-29-8nonenonenoneC8H9NO3167.163-8.928
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
100010-21-7nonenonenoneC14H21NO219.327-4.2999
1000-28-8nonenonenoneC6H3OF11300.067-44.343
1000-41-5nonenonelowC10H18O154.252-9.05
100033-59-8nonenonenoneC8H16N2140.2290.9406
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100-89-0nonenonelowC18H36O6B2370.1-16.157
100-62-9lownonenoneC7H7N105.14-1.1924
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100-41-4highhighhighC8H10106.167-2.68
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
1000284-35-4nonenonehighC16H24O4280.363-11.936
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100-19-6nonenonenoneC8H7NO3165.148-7.0365
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
100020-34-6nonenonenoneC13H18S2238.418-0.23079
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
100017-22-9highhighhighC5H8O2100.117-8.1063
1000-50-6nonenonehighC6H15ClSi150.724-84.768
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100-53-8nonehighhighC7H8S124.207-6.3177
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
100007-54-3nonenonenoneC28H30O13574.533-1.9839
100-02-7nonenonenoneC6H5NO3139.11-7.5665
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885