Chemical : (2S)-1-(2-aminoacetyl)-2,5-dihydropyrrole-2-carboxylic Acid
Casrn : 281670-30-2 |
MolName : (2S)-1-(2-aminoacetyl)-2,5-dihydropyrrole-2-carboxylic Acid |
MolecularFormula : C7H10N2O3 |
Smiles : NCC(N(CC=C1)[C@@H]1C(O)=O)=O |
InChI : InChI=1S/C7H10N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h1-2,5H,3-4,8H2,(H,11,12)/t5-/m0/s1 |
InChIK : OZINIVJAPQBUSK-YFKPBYRVSA-N |
CanonicalSyTyLFy : 5b03dc5aa4b0a4cf |
TotalMolweight : 170.167 |
Molweight : 170.167 |
MonoisotopicMass : 170.069143 |
CLogP : -3.5662 |
CLogS : 0.031 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 127.19 |
Relative PSA : 0.45601 |
PolarSurfaceArea : 83.63 |
Druglikeness : 3.395 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.56161 |
Molecular Complexity : 0.69828 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 5 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |