Chemical : (2E)-3-(Pyrimidin-2-yl)prop-2-enoic acid
Casrn : 408533-41-5 |
MolName : (2E)-3-(Pyrimidin-2-yl)prop-2-enoic acid |
MolecularFormula : C7H6N2O2 |
Smiles : OC(/C=C/c1ncccn1)=O |
InChI : InChI=1S/C7H6N2O2/c10-7(11)3-2-6-8-4-1-5-9-6/h1-5H,(H,10,11) |
InChIK : UHLPYNNSGRACAE-UHFFFAOYSA-N |
CanonicalSyTyLFy : f778c722b0919680 |
TotalMolweight : 150.137 |
Molweight : 150.137 |
MonoisotopicMass : 150.042928 |
CLogP : -0.1998 |
CLogS : -0.279 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 121.38 |
Relative PSA : 0.39611 |
PolarSurfaceArea : 63.08 |
Druglikeness : 0.34271 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.72727 |
Molecula Flexibility : 0.46452 |
Molecular Complexity : 0.52781 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |