Chemical : NSC177797
Casrn : 53320-40-4 |
MolName : NSC177797 |
MolecularFormula : Mo.CO.CO.CO.C15H7N4.C5H |
Smiles : [C-]#[O+].[C-]#[O+].[C-]#[O+].N#CC(C[C-]=C1c2ccccc2)(C1(C#N)C#N)C#N.[cH-]1[c-][c-][c-][c-]1.[Mo] |
InChI : InChI=1S/C15H7N4.C5H.3CO.Mo/c16-8-14(9-17)7-6-13(15(14,10-18)11-19)12-4-2-1-3-5-12;1-2-4-5-3-1;3*1-2;/h1-5H,7H2;1H;;;;/q-1;-5;;;; |
InChIK : JMSBFIJJWSQZOG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9f34c156f8f298ca |
TotalMolweight : 484.282 |
Molweight : 243.249 |
MonoisotopicMass : 243.067071 |
CLogP : 0.6695 |
CLogS : -3.875 |
H Acceptors : 4 |
TotalSurfaceArea : 192.64 |
Relative PSA : 0.28156 |
PolarSurfaceArea : 95.16 |
Druglikeness : -7.2508 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : 1,1-dinitrile |
Shape Index : 0.47368 |
Molecula Flexibility : 0.26389 |
Molecular Complexity : 0.79977 |
Fragments : 6 |
Non HAtoms : 19 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 6 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |