Chemical : (1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 6-ethyl-9-nitro-
Casrn : 115396-38-8 |
MolName : (1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 6-ethyl-9-nitro- |
MolecularFormula : C18H13N3O4 |
Smiles : CCN(c(ccc([N+]([O-])=O)c1)c1N=C1)C(Oc2c3cccc2)=C1C3=O |
InChI : InChI=1S/C18H13N3O4/c1-2-20-15-8-7-11(21(23)24)9-14(15)19-10-13-17(22)12-5-3-4-6-16(12)25-18(13)20/h3-10H,2H2,1H3 |
InChIK : BCSDBZGTFRBPKT-UHFFFAOYSA-N |
CanonicalSyTyLFy : dd12a7951525e232 |
TotalMolweight : 335.318 |
Molweight : 335.318 |
MonoisotopicMass : 335.090607 |
CLogP : 2.5093 |
CLogS : -5.848 |
H Acceptors : 7 |
TotalSurfaceArea : 241.44 |
Relative PSA : 0.2838 |
PolarSurfaceArea : 87.72 |
Druglikeness : -2.2137 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : polar activated DB; twice activa |
Shape Index : 0.48 |
Molecula Flexibility : 0.20464 |
Molecular Complexity : 0.92484 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 2 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
2 Click to Load Molecule - (1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 6-ethyl-9-nitro-
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