Chemical : (1R,1aR,7bS)-1,1a,2,7b-Tetrahydrocyclopropa[c][1]benzopyran-1-carboxylic acid
Casrn : 860265-69-6 |
MolName : (1R,1aR,7bS)-1,1a,2,7b-Tetrahydrocyclopropa[c][1]benzopyran-1-carboxylic acid |
MolecularFormula : C11H10O3 |
Smiles : OC([C@@H]1[C@H]2c(cccc3)c3OC[C@@H]12)=O |
InChI : InChI=1S/C11H10O3/c12-11(13)10-7-5-14-8-4-2-1-3-6(8)9(7)10/h1-4,7,9-10H,5H2,(H,12,13)/t7-,9+,10-/m0/s1 |
InChIK : PFHGDLDIFTYQNA-SFGNSQDASA-N |
CanonicalSyTyLFy : 7597ba495fb1b15 |
TotalMolweight : 190.197 |
Molweight : 190.197 |
MonoisotopicMass : 190.062995 |
CLogP : 1.5335 |
CLogS : -2.232 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 131.62 |
Relative PSA : 0.27458 |
PolarSurfaceArea : 46.53 |
Druglikeness : -0.77148 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.19791 |
Molecular Complexity : 0.79273 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 3 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
2 Click to Load Molecule - (1R,1aR,7bS)-1,1a,2,7b-Tetrahydrocyclopropa[c][1]benzopyran-1-carboxylic acid
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