Chemical : (2E)-(Phenylimino)acetic acid
Casrn : 139661-71-5 |
MolName : (2E)-(Phenylimino)acetic acid |
MolecularFormula : C8H7NO2 |
Smiles : OC(/C=N/c1ccccc1)=O |
InChI : InChI=1S/C8H7NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-6H,(H,10,11) |
InChIK : HCVDQTDEUPPQEV-UHFFFAOYSA-N |
CanonicalSyTyLFy : 24946c2ceb185ec1 |
TotalMolweight : 149.149 |
Molweight : 149.149 |
MonoisotopicMass : 149.047679 |
CLogP : 0.0023999 |
CLogS : -1.385 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 122.12 |
Relative PSA : 0.3083 |
PolarSurfaceArea : 49.66 |
Druglikeness : -0.39782 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.72727 |
Molecula Flexibility : 0.5381 |
Molecular Complexity : 0.52781 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |