Chemical : (1,1'-Biphenyl)-2,2'-dicarboxylic acid, 4,4',6,6'-tetranitro-
Casrn : 18811-76-2 |
MolName : (1,1'-Biphenyl)-2,2'-dicarboxylic acid, 4,4',6,6'-tetranitro- |
MolecularFormula : C14H6N4O12 |
Smiles : [O-][N+](c(cc1C(O)=O)cc([N+]([O-])=O)c1-c(c(C(O)=O)cc([N+]([O-])=O)c1)c1[N+]([O-])=O)=O |
InChI : InChI=1S/C14H6N4O12/c19-13(20)7-1-5(15(23)24)3-9(17(27)28)11(7)12-8(14(21)22)2-6(16(25)26)4-10(12)18(29)30/h1-4H,(H,19,20)(H,21,22) |
InChIK : RGAYMEBIPKLZKV-UHFFFAOYSA-N |
CanonicalSyTyLFy : df330ccddb853dc4 |
TotalMolweight : 422.218 |
Molweight : 422.218 |
MonoisotopicMass : 421.998226 |
CLogP : -1.3974 |
CLogS : -5.568 |
H Acceptors : 16 |
H Donors : 2 |
TotalSurfaceArea : 275.9 |
Relative PSA : 0.63052 |
PolarSurfaceArea : 257.88 |
Druglikeness : -6.9461 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.4 |
Molecula Flexibility : 0.49845 |
Molecular Complexity : 0.97553 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 16 |
Electronegative Atoms : 16 |
Rotatable Bond : 7 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 15 |
AcidicOxygens : 6 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |