Chemical : (2-Amino-3-nitrophenyl)methanol
Casrn : 139743-08-1 |
MolName : (2-Amino-3-nitrophenyl)methanol |
MolecularFormula : C7H8N2O3 |
Smiles : Nc(c(CO)ccc1)c1[N+]([O-])=O |
InChI : InChI=1S/C7H8N2O3/c8-7-5(4-10)2-1-3-6(7)9(11)12/h1-3,10H,4,8H2 |
InChIK : KFDXMUKYIMSGDC-UHFFFAOYSA-N |
CanonicalSyTyLFy : 20c198673c9fa501 |
TotalMolweight : 168.152 |
Molweight : 168.152 |
MonoisotopicMass : 168.053493 |
CLogP : -0.5366 |
CLogS : -2.036 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 125.56 |
Relative PSA : 0.46822 |
PolarSurfaceArea : 92.07 |
Druglikeness : -7.0342 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.58333 |
Molecula Flexibility : 0.47876 |
Molecular Complexity : 0.69828 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Amines : 1 |
Aromatic Amines : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |