Chemical : (2-Cyano-5-formylphenyl)boronic acid
Casrn : 918413-80-6 |
MolName : (2-Cyano-5-formylphenyl)boronic acid |
MolecularFormula : C8H6NO3B |
Smiles : N#Cc1c(B(O)O)cc(C=O)cc1 |
InChI : InChI=1S/C8H6BNO3/c10-4-7-2-1-6(5-11)3-8(7)9(12)13/h1-3,5,12-13H |
InChIK : BVYVLTMIKIKMCJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 578b8527e6502fc4 |
TotalMolweight : 174.951 |
Molweight : 174.951 |
MonoisotopicMass : 175.044074 |
CLogP : 1.1519 |
CLogS : 0.008 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 141.81 |
Relative PSA : 0.37233 |
PolarSurfaceArea : 81.32 |
Druglikeness : -19.111 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : unwanted atom |
Shape Index : 0.61538 |
Molecula Flexibility : 0.35582 |
Molecular Complexity : 0.68239 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 5 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |