6-nitro-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]chromen-2-one
Formula:C23H22N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-nitro-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]chromen-2-one is a drug-like molecule.
| MolName | 6-nitro-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]chromen-2-one |
| MolecularFormula | C23H22N3O5 |
| Smiles | [O-][N+](c(cc1)cc(C=C2C(N3CC[NH+](C/C=C/c4ccccc4)CC3)=O)c1OC2=O)=O |
| InChI | InChI=1S/C23H21N3O5/c27-22(20-16-18-15-19(26(29)30)8-9-21(18)31-23(20)28)25-13-11-24(12-14-25)10-4-7-17-5-2-1-3-6-17/h1-9,15-16H,10-14H2/p+1 |
| InChIK | WWGLYYFBGKRSDN-UHFFFAOYSA-O |
| TotalMolweight | 420.444 |
| Molweight | 420.444 |
| MonoisotopicMass | 420.155947 |
| CLogP | 1.4227 |
| CLogS | -3.468 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 329.84 |
| Relative PSA | 0.2657 |
| PolarSurfaceArea | 96.87 |
| Druglikeness | -3.3358 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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