Chemical : (2-nitrophenyl) Tetradecanoate
Casrn : 59986-46-8 |
MolName : (2-nitrophenyl) Tetradecanoate |
MolecularFormula : C20H31NO4 |
Smiles : CCCCCCCCCCCCCC(Oc(cccc1)c1[N+]([O-])=O)=O |
InChI : InChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-17-20(22)25-19-16-14-13-15-18(19)21(23)24/h13-16H,2-12,17H2,1H3 |
InChIK : UTJSENBBKMWKKV-UHFFFAOYSA-N |
CanonicalSyTyLFy : 74597671eb4e4d50 |
TotalMolweight : 349.469 |
Molweight : 349.469 |
MonoisotopicMass : 349.225309 |
CLogP : 6.1775 |
CLogS : -5.616 |
H Acceptors : 5 |
TotalSurfaceArea : 302.06 |
Relative PSA : 0.17698 |
PolarSurfaceArea : 72.12 |
Druglikeness : -31.592 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.76 |
Molecula Flexibility : 0.48511 |
Molecular Complexity : 0.67407 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 15 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 15 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |