Chemical : Potassium 7-nitro-2-oxido-5-phenyl-3H-1,4-benzodiazepine-3-carboxylate--water (2/1/1)
Casrn : 24477-47-2 |
MolName : Potassium 7-nitro-2-oxido-5-phenyl-3H-1,4-benzodiazepine-3-carboxylate--water (2/1/1) |
MolecularFormula : K.K.C16H9N3O5.H2O |
Smiles : [O-]C(C1N=C(c2ccccc2)c(cc(cc2)[N+]([O-])=O)c2N=C1[O-])=O.O.[K+].[K+] |
InChI : InChI=1S/C16H11N3O5.2K.H2O/c20-15-14(16(21)22)18-13(9-4-2-1-3-5-9)11-8-10(19(23)24)6-7-12(11)17-15;;;/h1-8,14H,(H,17,20)(H,21,22);;;1H2/q;2*+1;/p-2/t14-;;;/m0.../s1 |
InChIK : RLJAGKQMMRLUSE-ZSOSHZMMSA-L |
CanonicalSyTyLFy : ec63511da84f28d4 |
TotalMolweight : 419.474 |
Molweight : 323.263 |
MonoisotopicMass : 323.054222 |
CLogP : -3.983 |
CLogS : -3.992 |
H Acceptors : 8 |
TotalSurfaceArea : 234.44 |
Relative PSA : 0.40539 |
PolarSurfaceArea : 133.73 |
Druglikeness : -3.8988 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.41667 |
Molecula Flexibility : 0.33227 |
Molecular Complexity : 0.86559 |
Fragments : 4 |
Non HAtoms : 24 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
AcidicOxygens : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
2 Click to Load Molecule - Potassium 7-nitro-2-oxido-5-phenyl-3H-1,4-benzodiazepine-3-carboxylate--water (2/1/1)
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