Chemical : Methyl (2,2,4-trimethyl-3-oxo-1-phenylpentyl)carbamate
Casrn : 1000018-26-7 |
MolName : Methyl (2,2,4-trimethyl-3-oxo-1-phenylpentyl)carbamate |
MolecularFormula : C16H23NO3 |
Smiles : CC(C)C(C(C)(C)C(c1ccccc1)NC(OC)=O)=O |
InChI : InChI=1S/C16H23NO3/c1-11(2)14(18)16(3,4)13(17-15(19)20-5)12-9-7-6-8-10-12/h6-11,13H,1-5H3,(H,17,19)/t13-/m1/s1 |
InChIK : JYMRVVBXWDNNKU-CYBMUJFWSA-N |
CanonicalSyTyLFy : eec0d7d07cf93ff8 |
TotalMolweight : 277.363 |
Molweight : 277.363 |
MonoisotopicMass : 277.167794 |
CLogP : 2.8752 |
CLogS : -3.119 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 226.93 |
Relative PSA : 0.20949 |
PolarSurfaceArea : 55.4 |
Druglikeness : -15.052 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.45 |
Molecula Flexibility : 0.51486 |
Molecular Complexity : 0.69754 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
Amides : 1 |
StereoCon : racemate |
CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
---|---|---|---|---|---|---|
100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |