(1S,6S)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
Formula:C18H19NO7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1S,6S)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is a drug-like molecule.
| MolName | (1S,6S)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid |
| MolecularFormula | C18H19NO7 |
| Smiles | COC(c(cc1)cc(NC([C@@H](CC=CC2)[C@H]2C(O)=O)=O)c1C(OC)=O)=O |
| InChI | InChI=1S/C18H19NO7/c1-25-17(23)10-7-8-13(18(24)26-2)14(9-10)19-15(20)11-5-3-4-6-12(11)16(21)22/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,19,20)(H,21,22)/t11-,12-/m0/s1 |
| InChIK | MDSYQNATYFLSAC-RYUDHWBXSA-N |
| TotalMolweight | 361.349 |
| Molweight | 361.349 |
| MonoisotopicMass | 361.116154 |
| CLogP | 1.251 |
| CLogS | -2.973 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 272.11 |
| Relative PSA | 0.35544 |
| PolarSurfaceArea | 119 |
| Druglikeness | -1.9219 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46154 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (1S,6S)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid | 2 - (1S,6S)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
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