Chemical : (2S)-2-Aminobut-3-en-1-ol--hydrogen chloride (1/1)
Casrn : 219803-57-3 |
MolName : (2S)-2-Aminobut-3-en-1-ol--hydrogen chloride (1/1) |
MolecularFormula : HCl.C4H9NO |
Smiles : C=C[C@@H](CO)N.Cl |
InChI : InChI=1S/C4H9NO.ClH/c1-2-4(5)3-6;/h2,4,6H,1,3,5H2;1H/t4-;/m0./s1 |
InChIK : DWGZNOXQUQANQJ-WCCKRBBISA-N |
CanonicalSyTyLFy : 5e6c9f15c47e57b |
TotalMolweight : 123.582 |
Molweight : 87.1215 |
MonoisotopicMass : 87.068414 |
CLogP : -0.6458 |
CLogS : -0.633 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 79.17 |
Relative PSA : 0.35834 |
PolarSurfaceArea : 46.25 |
Druglikeness : -7.6969 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.83333 |
Molecula Flexibility : 0.7009 |
Molecular Complexity : 0.80472 |
Fragments : 2 |
Non HAtoms : 6 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Sp3Atoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |