Chemical : (1R,2R)-2-(4-Nitrophenyl)cyclopropane-1-carboxylic acid
Casrn : 16633-46-8 |
MolName : (1R,2R)-2-(4-Nitrophenyl)cyclopropane-1-carboxylic acid |
MolecularFormula : C10H9NO4 |
Smiles : [O-][N+](c1ccc([C@H](C2)[C@@H]2C(O)=O)cc1)=O |
InChI : InChI=1S/C10H9NO4/c12-10(13)9-5-8(9)6-1-3-7(4-2-6)11(14)15/h1-4,8-9H,5H2,(H,12,13)/t8-,9-/m0/s1 |
InChIK : BIHOAKPNPOGWEV-IUCAKERBSA-N |
CanonicalSyTyLFy : 2667ff867fa4bbb |
TotalMolweight : 207.184 |
Molweight : 207.184 |
MonoisotopicMass : 207.053159 |
CLogP : 0.8418 |
CLogS : -2.668 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 146.29 |
Relative PSA : 0.38663 |
PolarSurfaceArea : 83.12 |
Druglikeness : -6.1326 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.66667 |
Molecula Flexibility : 0.48073 |
Molecular Complexity : 0.65205 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
AcidicOxygens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |