Chemical : (2S)-1,2,3,4-Tetrahydroquinoline-2-carboxylic acid
Casrn : 92976-98-2 |
MolName : (2S)-1,2,3,4-Tetrahydroquinoline-2-carboxylic acid |
MolecularFormula : C10H11NO2 |
Smiles : OC([C@H](CC1)Nc2c1cccc2)=O |
InChI : InChI=1S/C10H11NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-4,9,11H,5-6H2,(H,12,13)/t9-/m0/s1 |
InChIK : OSJVTYVKQNOXPP-VIFPVBQESA-N |
CanonicalSyTyLFy : 5efe4c0c6d315687 |
TotalMolweight : 177.202 |
Molweight : 177.202 |
MonoisotopicMass : 177.078979 |
CLogP : 0.7255 |
CLogS : -2.148 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 135.34 |
Relative PSA : 0.27782 |
PolarSurfaceArea : 49.33 |
Druglikeness : -2.3715 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61538 |
Molecula Flexibility : 0.28085 |
Molecular Complexity : 0.66755 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Amines : 1 |
Aromatic Amines : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |