Chemical : (2S)-2-[(3-Hydroxynaphthalene-2-carbonyl)amino]propanoyl azide (non-preferred name)
Casrn : 88171-83-9 |
MolName : (2S)-2-[(3-Hydroxynaphthalene-2-carbonyl)amino]propanoyl azide (non-preferred name) |
MolecularFormula : C14H12N4O3 |
Smiles : C[C@@H](C(N=[N+]=[N-])=O)NC(c1cc2ccccc2cc1O)=O |
InChI : InChI=1S/C14H12N4O3/c1-8(13(20)17-18-15)16-14(21)11-6-9-4-2-3-5-10(9)7-12(11)19/h2-8,19H,1H3,(H,16,21)/t8-/m0/s1 |
InChIK : DZMUXKRJTWRMDG-QMMMGPOBSA-N |
CanonicalSyTyLFy : 32d4f1df0bce8cec |
TotalMolweight : 284.274 |
Molweight : 284.274 |
MonoisotopicMass : 284.090941 |
CLogP : 1.6679 |
CLogS : -3.415 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 216.57 |
Relative PSA : 0.40647 |
PolarSurfaceArea : 92.36 |
Druglikeness : -7.9349 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61905 |
Molecula Flexibility : 0.50935 |
Molecular Complexity : 0.72323 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 3 |
Amides : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
2 Click to Load Molecule - (2S)-2-[(3-Hydroxynaphthalene-2-carbonyl)amino]propanoyl azide (non-preferred name)
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