Chemical : (1-Chloro-2-propylindolizin-3-yl)(4-hydroxyphenyl)methanone
Casrn : 77832-67-8 |
MolName : (1-Chloro-2-propylindolizin-3-yl)(4-hydroxyphenyl)methanone |
MolecularFormula : C18H16NO2Cl |
Smiles : CCCc1c(C(c(cc2)ccc2O)=O)n(cccc2)c2c1Cl |
InChI : InChI=1S/C18H16ClNO2/c1-2-5-14-16(19)15-6-3-4-11-20(15)17(14)18(22)12-7-9-13(21)10-8-12/h3-4,6-11,21H,2,5H2,1H3 |
InChIK : DDULQTMQGHDDGD-UHFFFAOYSA-N |
CanonicalSyTyLFy : cd5acba5ddd87245 |
TotalMolweight : 313.783 |
Molweight : 313.783 |
MonoisotopicMass : 313.086956 |
CLogP : 3.9783 |
CLogS : -6.184 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 237.57 |
Relative PSA : 0.14349 |
PolarSurfaceArea : 41.71 |
Druglikeness : 0.4366 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.36017 |
Molecular Complexity : 0.88665 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |