N-[(E)-(2-benzylsulfanylcyclohexylidene)amino]-2,4-dinitroaniline
Formula:C19H20N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-(2-benzylsulfanylcyclohexylidene)amino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(E)-(2-benzylsulfanylcyclohexylidene)amino]-2,4-dinitroaniline |
| MolecularFormula | C19H20N4O4S |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C(\CCCC1)/C1SCc1ccccc1)=O |
| InChI | InChI=1S/C19H20N4O4S/c24-22(25)15-10-11-16(18(12-15)23(26)27)20-21-17-8-4-5-9-19(17)28-13-14-6-2-1-3-7-14/h1-3,6-7,10-12,19-20H,4-5,8-9,13H2/b21-17+/t19-/m0/s1 |
| InChIK | UIDOKJNXSVPJAP-MXTRNAPSSA-N |
| TotalMolweight | 400.458 |
| Molweight | 400.458 |
| MonoisotopicMass | 400.120526 |
| CLogP | 4.4375 |
| CLogS | -5.813 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 300.08 |
| Relative PSA | 0.33758 |
| PolarSurfaceArea | 141.33 |
| Druglikeness | -6.9015 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - N-[(E)-(2-benzylsulfanylcyclohexylidene)amino]-2,4-dinitroaniline | 2 - N-[(E)-(2-benzylsulfanylcyclohexylidene)amino]-2,4-dinitroaniline
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