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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
1000-63-1nonenonehighC8H18O130.23-19.78
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
100020-83-5nonenonelowC7H11O3B153.972-20.814
100019-40-7nonenonenoneC14H15NO3245.277-1.947
100-49-2nonenonenoneC7H14O114.187-9.3679
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100-51-6highhighhighC7H8O108.14-2.2456
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100031-92-3nonenonehighC10H30OSi4278.691-53.619
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
100-87-8nonenonenoneC7H8O3S172.204-10.732
1000-78-8highlownoneC11H24N2184.326-10.254
100009-23-2nonenonehighC17H22226.362-9.7346
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
1000018-39-2highhighlowC13H20N2O2S268.381.9315
10003-67-5nonenonenoneC33H62O6554.849-22.973
100-17-4nonenonenoneC7H7NO3153.137-7.2945
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100-62-9lownonenoneC7H7N105.14-1.1924
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
100-45-8nonenonehighC7H9N107.155-10.018
1000304-40-4nonenonenoneC11H17NO179.2622.2651
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100-96-9highnonenoneC7H10N2O138.169-1.7412
100-63-0highhighnoneC6H8N2108.144-4.3224
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100-69-6nonenonenoneC7H7N105.14-4.4598
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100-74-3highnonehighC6H13NO115.1753.7593
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100-46-9nonenonenoneC7H9N107.155-2.0712
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
100009-99-2lowhighnoneC21H25NO4355.4332.9337
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
100-66-3highnonehighC7H8O108.14-2.0846
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
1000-41-5nonenonelowC10H18O154.252-9.05
1000-28-8nonenonenoneC6H3OF11300.067-44.343
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
1000269-66-8nonenonenoneC12H20N4220.3190.5423