Chemical : (1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 6-benzoyl-2-methyl-9-nitro-
Casrn : 115430-67-6 |
MolName : (1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 6-benzoyl-2-methyl-9-nitro- |
MolecularFormula : C24H15N3O5 |
Smiles : Cc(cc1)cc2c1OC(N(C(c1ccccc1)=O)c(ccc([N+]([O-])=O)c1)c1N=C1)=C1C2=O |
InChI : InChI=1S/C24H15N3O5/c1-14-7-10-21-17(11-14)22(28)18-13-25-19-12-16(27(30)31)8-9-20(19)26(24(18)32-21)23(29)15-5-3-2-4-6-15/h2-13H,1H3 |
InChIK : BIWKZDQCGVFWOW-UHFFFAOYSA-N |
CanonicalSyTyLFy : dc8b18ccd8da9438 |
TotalMolweight : 425.399 |
Molweight : 425.399 |
MonoisotopicMass : 425.101172 |
CLogP : 3.9474 |
CLogS : -7.344 |
H Acceptors : 8 |
TotalSurfaceArea : 305.19 |
Relative PSA : 0.26724 |
PolarSurfaceArea : 104.79 |
Druglikeness : -2.0053 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : polar activated DB; twice activa |
Shape Index : 0.40625 |
Molecula Flexibility : 0.27238 |
Molecular Complexity : 0.9684 |
Fragments : 1 |
Non HAtoms : 32 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 2 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
2 Click to Load Molecule - (1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 6-benzoyl-2-methyl-9-nitro-
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