Chemical : (2-Imino-3-methyl-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
Casrn : 435342-21-5 |
MolName : (2-Imino-3-methyl-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid |
MolecularFormula : C10H11N3O2 |
Smiles : CN(c(cccc1)c1N1CC(O)=O)C1=N |
InChI : InChI=1S/C10H11N3O2/c1-12-7-4-2-3-5-8(7)13(10(12)11)6-9(14)15/h2-5,11H,6H2,1H3,(H,14,15) |
InChIK : MAKVJKFGCVRZJO-UHFFFAOYSA-N |
CanonicalSyTyLFy : 97be45f99de81cd9 |
TotalMolweight : 205.216 |
Molweight : 205.216 |
MonoisotopicMass : 205.085127 |
CLogP : 0.5813 |
CLogS : -1.465 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 150.79 |
Relative PSA : 0.32389 |
PolarSurfaceArea : 67.63 |
Druglikeness : -2.7875 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.3235 |
Molecular Complexity : 0.77373 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |