Chemical : (1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 6-ethyl-2-methyl-9-nitro-
Casrn : 115396-43-5 |
MolName : (1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 6-ethyl-2-methyl-9-nitro- |
MolecularFormula : C19H15N3O4 |
Smiles : CCN(c(ccc([N+]([O-])=O)c1)c1N=C1)C(Oc2c3cc(C)cc2)=C1C3=O |
InChI : InChI=1S/C19H15N3O4/c1-3-21-16-6-5-12(22(24)25)9-15(16)20-10-14-18(23)13-8-11(2)4-7-17(13)26-19(14)21/h4-10H,3H2,1-2H3 |
InChIK : AQKOBKHVWAZXEE-UHFFFAOYSA-N |
CanonicalSyTyLFy : 53d3b94cd55b20b6 |
TotalMolweight : 349.345 |
Molweight : 349.345 |
MonoisotopicMass : 349.106257 |
CLogP : 2.8532 |
CLogS : -6.192 |
H Acceptors : 7 |
TotalSurfaceArea : 253.7 |
Relative PSA : 0.27008 |
PolarSurfaceArea : 87.72 |
Druglikeness : -2.2137 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : polar activated DB; twice activa |
Shape Index : 0.5 |
Molecula Flexibility : 0.20156 |
Molecular Complexity : 0.93402 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 2 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 5 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
2 Click to Load Molecule - (1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 6-ethyl-2-methyl-9-nitro-
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
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