Chemical : (2,5-Dimethyl-7-nitro-1H-imidazo[1,5-a]imidazol-1-yl)acetic acid
Casrn : 1-4-5801 |
MolName : (2,5-Dimethyl-7-nitro-1H-imidazo[1,5-a]imidazol-1-yl)acetic acid |
MolecularFormula : C9H10N4O4 |
Smiles : Cc(n1CC(O)=O)cn(c(C)n2)c1c2[N+]([O-])=O |
InChI : InChI=1S/C9H10N4O4/c1-5-3-12-6(2)10-8(13(16)17)9(12)11(5)4-7(14)15/h3H,4H2,1-2H3,(H,14,15) |
InChIK : HNKICNKIJBBRSP-UHFFFAOYSA-N |
CanonicalSyTyLFy : 7ca6222c15800aa8 |
TotalMolweight : 238.202 |
Molweight : 238.202 |
MonoisotopicMass : 238.070206 |
CLogP : -1.2336 |
CLogS : -2.631 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 172.52 |
Relative PSA : 0.47734 |
PolarSurfaceArea : 105.35 |
Druglikeness : -8.4502 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.47059 |
Molecula Flexibility : 0.35368 |
Molecular Complexity : 0.85485 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 8 |
Sp3Atoms : 5 |
Aromatic Nitrogens : 3 |
BasicNitrogens : 1 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
2 Click to Load Molecule - (2,5-Dimethyl-7-nitro-1H-imidazo[1,5-a]imidazol-1-yl)acetic acid
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