Chemical : (2-Methyl-3-nitrophenyl)hydrazine--hydrogen chloride (1/1)
Casrn : 412925-91-8 |
MolName : (2-Methyl-3-nitrophenyl)hydrazine--hydrogen chloride (1/1) |
MolecularFormula : HCl.C7H9N3O2 |
Smiles : Cc(c(NN)ccc1)c1[N+]([O-])=O.Cl |
InChI : InChI=1S/C7H9N3O2.ClH/c1-5-6(9-8)3-2-4-7(5)10(11)12;/h2-4,9H,8H2,1H3;1H |
InChIK : OFXAVZNTUBSHEB-UHFFFAOYSA-N |
CanonicalSyTyLFy : b0fa7996182fa249 |
TotalMolweight : 203.628 |
Molweight : 167.167 |
MonoisotopicMass : 167.069477 |
CLogP : 1.0444 |
CLogS : -2.214 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 129.17 |
Relative PSA : 0.44244 |
PolarSurfaceArea : 83.87 |
Druglikeness : -9.8916 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; hydrazine |
Shape Index : 0.58333 |
Molecula Flexibility : 0.36467 |
Molecular Complexity : 0.69828 |
Fragments : 2 |
Non HAtoms : 12 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |