Chemical : Propanoic acid, 3-(2,2-dimethyl-1-((phenylamino)carbonyl)hydrazino)-, monopotassium salt
Casrn : 96804-21-6 |
MolName : Propanoic acid, 3-(2,2-dimethyl-1-((phenylamino)carbonyl)hydrazino)-, monopotassium salt |
MolecularFormula : K.C12H16N3O3 |
Smiles : CN(C)N(CCC([O-])=O)C(Nc1ccccc1)=O.[K+] |
InChI : InChI=1S/C12H17N3O3.K/c1-14(2)15(9-8-11(16)17)12(18)13-10-6-4-3-5-7-10;/h3-7H,8-9H2,1-2H3,(H,13,18)(H,16,17);/q;+1/p-1 |
InChIK : WILXQRLAWCBILK-UHFFFAOYSA-M |
CanonicalSyTyLFy : 3f1a4e9067b66614 |
TotalMolweight : 289.375 |
Molweight : 250.277 |
MonoisotopicMass : 250.119167 |
CLogP : -2.3066 |
CLogS : -1.409 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 200.39 |
Relative PSA : 0.29403 |
PolarSurfaceArea : 75.71 |
Druglikeness : 3.4211 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61111 |
Molecula Flexibility : 0.61958 |
Molecular Complexity : 0.59413 |
Fragments : 2 |
Non HAtoms : 18 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 3 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
2 Click to Load Molecule - Propanoic acid, 3-(2,2-dimethyl-1-((phenylamino)carbonyl)hydrazino)-, monopotassium salt
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