Chemical : (1,3-Diamino-3-oxopropyl)methylphosphinic acid
Casrn : 61341-19-3 |
MolName : (1,3-Diamino-3-oxopropyl)methylphosphinic acid |
MolecularFormula : C4H11N2O3P |
Smiles : CP(C(CC(N)=O)N)(O)=O |
InChI : InChI=1S/C4H11N2O3P/c1-10(8,9)4(6)2-3(5)7/h4H,2,6H2,1H3,(H2,5,7)(H,8,9) |
InChIK : XMDVNRGYCRFICA-UHFFFAOYSA-N |
CanonicalSyTyLFy : 6fcca28de498a438 |
TotalMolweight : 166.116 |
Molweight : 166.116 |
MonoisotopicMass : 166.05073 |
CLogP : -4.851 |
CLogS : 1.272 |
H Acceptors : 5 |
H Donors : 3 |
TotalSurfaceArea : 116.93 |
Relative PSA : 0.63029 |
PolarSurfaceArea : 116.22 |
Druglikeness : -12.638 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.77978 |
Molecular Complexity : 0.73611 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Sp3Atoms : 6 |
Amides : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |