Chemical : (2-Chloro-4,5-dimethoxyphenyl)(phenyl)methanone
Casrn : 85525-23-1 |
MolName : (2-Chloro-4,5-dimethoxyphenyl)(phenyl)methanone |
MolecularFormula : C15H13O3Cl |
Smiles : COc(c(OC)c1)cc(C(c2ccccc2)=O)c1Cl |
InChI : InChI=1S/C15H13ClO3/c1-18-13-8-11(12(16)9-14(13)19-2)15(17)10-6-4-3-5-7-10/h3-9H,1-2H3 |
InChIK : NGZRXYPIQOOTQD-UHFFFAOYSA-N |
CanonicalSyTyLFy : 85081ac4b43ce890 |
TotalMolweight : 276.718 |
Molweight : 276.718 |
MonoisotopicMass : 276.055322 |
CLogP : 3.2556 |
CLogS : -4.488 |
H Acceptors : 3 |
TotalSurfaceArea : 210.71 |
Relative PSA : 0.1568 |
PolarSurfaceArea : 35.53 |
Druglikeness : -0.87178 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57895 |
Molecula Flexibility : 0.47043 |
Molecular Complexity : 0.77245 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |