Chemical : (1E)-3-(4-Nitrophenyl)-1-{2-[(E)-phenyldiazenyl]phenyl}triaz-1-ene
Casrn : 60999-15-7 |
MolName : (1E)-3-(4-Nitrophenyl)-1-{2-[(E)-phenyldiazenyl]phenyl}triaz-1-ene |
MolecularFormula : C18H14N6O2 |
Smiles : [O-][N+](c(cc1)ccc1N/N=N/c(cccc1)c1/N=N/c1ccccc1)=O |
InChI : InChI=1S/C18H14N6O2/c25-24(26)16-12-10-15(11-13-16)20-23-22-18-9-5-4-8-17(18)21-19-14-6-2-1-3-7-14/h1-13H,(H,20,22) |
InChIK : BPJMCCYUVXDMAD-UHFFFAOYSA-N |
CanonicalSyTyLFy : 65d284b50125ecb4 |
TotalMolweight : 346.349 |
Molweight : 346.349 |
MonoisotopicMass : 346.117824 |
CLogP : 6.6782 |
CLogS : -6.12 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 273.95 |
Relative PSA : 0.32093 |
PolarSurfaceArea : 107.29 |
Druglikeness : -9.8639 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : aromatic nitro; azo |
Shape Index : 0.65385 |
Molecula Flexibility : 0.3594 |
Molecular Complexity : 0.68745 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 1 |
Symmetricatoms : 4 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
2 Click to Load Molecule - (1E)-3-(4-Nitrophenyl)-1-{2-[(E)-phenyldiazenyl]phenyl}triaz-1-ene
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