Chemical : (2-Amino-5-hydroxyphenyl)acetonitrile
Casrn : 161368-64-5 |
MolName : (2-Amino-5-hydroxyphenyl)acetonitrile |
MolecularFormula : C8H8N2O |
Smiles : Nc(cc1)c(CC#N)cc1O |
InChI : InChI=1S/C8H8N2O/c9-4-3-6-5-7(11)1-2-8(6)10/h1-2,5,11H,3,10H2 |
InChIK : LMFLPQLPOUTLDG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 1177a990cea3f452 |
TotalMolweight : 148.165 |
Molweight : 148.165 |
MonoisotopicMass : 148.063663 |
CLogP : 0.6417 |
CLogS : -2.047 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 123.6 |
Relative PSA : 0.33924 |
PolarSurfaceArea : 70.04 |
Druglikeness : -9.1097 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63636 |
Molecula Flexibility : 0.32301 |
Molecular Complexity : 0.6993 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |