Chemical : (1Z,3Z)-1-Diazonio-3-methyl-4-phenylbuta-1,3-dien-2-olate
Casrn : 29166-17-4 |
MolName : (1Z,3Z)-1-Diazonio-3-methyl-4-phenylbuta-1,3-dien-2-olate |
MolecularFormula : C11H10N2O |
Smiles : C/C(/C(/[O-])=C/[N+]#N)=C/c1ccccc1 |
InChI : InChI=1S/C11H10N2O/c1-9(11(14)8-13-12)7-10-5-3-2-4-6-10/h2-8H,1H3 |
InChIK : FRMPPGJOPRGXDV-UHFFFAOYSA-N |
CanonicalSyTyLFy : bf70e95270962d50 |
TotalMolweight : 186.213 |
Molweight : 186.213 |
MonoisotopicMass : 186.079313 |
CLogP : 0.4701 |
CLogS : -2.672 |
H Acceptors : 3 |
TotalSurfaceArea : 167.04 |
Relative PSA : 0.27299 |
PolarSurfaceArea : 51.21 |
Druglikeness : -3.2725 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.71429 |
Molecula Flexibility : 0.48375 |
Molecular Complexity : 0.49511 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |