Chemical : (2-Chloro-4-nitrophenyl)(3-methyl-6-nitro-1H-indazol-1-yl)methanone
Casrn : 62235-28-3 |
MolName : (2-Chloro-4-nitrophenyl)(3-methyl-6-nitro-1H-indazol-1-yl)methanone |
MolecularFormula : C15H9N4O5Cl |
Smiles : Cc1nn(C(c(ccc([N+]([O-])=O)c2)c2Cl)=O)c2c1ccc([N+]([O-])=O)c2 |
InChI : InChI=1S/C15H9ClN4O5/c1-8-11-4-2-10(20(24)25)7-14(11)18(17-8)15(21)12-5-3-9(19(22)23)6-13(12)16/h2-7H,1H3 |
InChIK : AKOBOPYNULSSNW-UHFFFAOYSA-N |
CanonicalSyTyLFy : 13b45b0141297fde |
TotalMolweight : 360.712 |
Molweight : 360.712 |
MonoisotopicMass : 360.026148 |
CLogP : 1.9534 |
CLogS : -6.4 |
H Acceptors : 9 |
TotalSurfaceArea : 248.35 |
Relative PSA : 0.36932 |
PolarSurfaceArea : 126.53 |
Druglikeness : -2.1621 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.52 |
Molecula Flexibility : 0.35843 |
Molecular Complexity : 0.89773 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 3 |
Aromatic Nitrogens : 2 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
2 Click to Load Molecule - (2-Chloro-4-nitrophenyl)(3-methyl-6-nitro-1H-indazol-1-yl)methanone
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|