Chemical : (2-methylphenyl)-(9H-pyrido[3,4-b]indol-1-yl)methanone
Casrn : 6912-99-8 |
MolName : (2-methylphenyl)-(9H-pyrido[3,4-b]indol-1-yl)methanone |
MolecularFormula : C19H14N2O |
Smiles : Cc(cccc1)c1C(c1nccc2c1[nH]c1c2cccc1)=O |
InChI : InChI=1S/C19H14N2O/c1-12-6-2-3-7-13(12)19(22)18-17-15(10-11-20-18)14-8-4-5-9-16(14)21-17/h2-11,21H,1H3 |
InChIK : RRUUYHPSLGWMNF-UHFFFAOYSA-N |
CanonicalSyTyLFy : acd706e997aa8f8e |
TotalMolweight : 286.333 |
Molweight : 286.333 |
MonoisotopicMass : 286.110613 |
CLogP : 3.5429 |
CLogS : -5.315 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 220.56 |
Relative PSA : 0.17229 |
PolarSurfaceArea : 45.75 |
Druglikeness : -0.27178 |
Mutagenic : low |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.35811 |
Molecular Complexity : 0.86986 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 19 |
Sp3Atoms : 1 |
Aromatic Nitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |