(1R,4S)-3-[2-(4-bromobenzoyl)hydrazinyl]-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
Formula:C18H21N2O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1R,4S)-3-[2-(4-bromobenzoyl)hydrazinyl]-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid is a drug-like molecule.
| MolName | (1R,4S)-3-[2-(4-bromobenzoyl)hydrazinyl]-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid |
| MolecularFormula | C18H21N2O3Br |
| Smiles | CC(C)([C@](C)(CC1)C(NNC(c(cc2)ccc2Br)=O)=C2)[C@]12C(O)=O |
| InChI | InChI=1S/C18H21BrN2O3/c1-16(2)17(3)8-9-18(16,15(23)24)10-13(17)20-21-14(22)11-4-6-12(19)7-5-11/h4-7,10,20H,8-9H2,1-3H3,(H,21,22)(H,23,24)/t17-,18+/m1/s1 |
| InChIK | NJTVGFDJWFYZSM-MSOLQXFVSA-N |
| TotalMolweight | 393.28 |
| Molweight | 393.28 |
| MonoisotopicMass | 392.073554 |
| CLogP | 2.3658 |
| CLogS | -4.67 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 249.9 |
| Relative PSA | 0.2485 |
| PolarSurfaceArea | 78.43 |
| Druglikeness | -3.3395 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (1R,4S)-3-[2-(4-bromobenzoyl)hydrazinyl]-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid | 2 - (1R,4S)-3-[2-(4-bromobenzoyl)hydrazinyl]-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
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