Chemical : (2-Imino-2H-pyridin-1-yl)-acetic acid
Casrn : 126202-06-0 |
MolName : (2-Imino-2H-pyridin-1-yl)-acetic acid |
MolecularFormula : C7H8N2O2 |
Smiles : N=C1N(CC(O)=O)C=CC=C1 |
InChI : InChI=1S/C7H8N2O2/c8-6-3-1-2-4-9(6)5-7(10)11/h1-4,8H,5H2,(H,10,11) |
InChIK : YYIQIZYEPWPVKD-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2748a13c608dd479 |
TotalMolweight : 152.153 |
Molweight : 152.153 |
MonoisotopicMass : 152.058578 |
CLogP : -0.7983 |
CLogS : 0.304 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 121.47 |
Relative PSA : 0.37285 |
PolarSurfaceArea : 64.39 |
Druglikeness : -3.4044 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63636 |
Molecula Flexibility : 0.52593 |
Molecular Complexity : 0.70527 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 2 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |