Chemical : (1-Ethyl-4-isopropyl-5-(3-nitrophenylthio)-1H-imidazol-2-yl)methanol
Casrn : 178979-12-9 |
MolName : (1-Ethyl-4-isopropyl-5-(3-nitrophenylthio)-1H-imidazol-2-yl)methanol |
MolecularFormula : C15H19N3O3S |
Smiles : CCn1c(Sc2cc([N+]([O-])=O)ccc2)c(C(C)C)nc1CO |
InChI : InChI=1S/C15H19N3O3S/c1-4-17-13(9-19)16-14(10(2)3)15(17)22-12-7-5-6-11(8-12)18(20)21/h5-8,10,19H,4,9H2,1-3H3 |
InChIK : LPVSRZWBDDAOOG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 43ffe4d6299def9 |
TotalMolweight : 321.4 |
Molweight : 321.4 |
MonoisotopicMass : 321.114712 |
CLogP : 1.5683 |
CLogS : -2.171 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 245.29 |
Relative PSA : 0.32146 |
PolarSurfaceArea : 109.17 |
Druglikeness : -2.7136 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.5 |
Molecula Flexibility : 0.53006 |
Molecular Complexity : 0.78935 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 9 |
Symmetricatoms : 1 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
2 Click to Load Molecule - (1-Ethyl-4-isopropyl-5-(3-nitrophenylthio)-1H-imidazol-2-yl)methanol
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