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1000018 26 7 | Cheminformatics

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
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100-69-6nonenonenoneC7H7N105.14-4.4598
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100-91-4nonenonehighC17H25NO3291.393.3475
100-61-8highnonenoneC7H9N107.155-0.23765
100007-55-4nonenonenoneC35H39O19763.676-1.2907
10001-13-5nonenonehighC12H22N2O210.323.9217
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
1000269-67-9nonenonenoneC13H22N4234.3460.99367
100-28-7highlowlowC7H4N2O3164.12-21.552
100-93-6highhighhighC19H18N2O2S338.43-12.848
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100021-05-4nonenonenoneC21H28O2312.4510.95307
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
1000-36-8nonenonenoneC11H25O3P236.29-27.011
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100-62-9lownonenoneC7H7N105.14-1.1924
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100-40-3nonenonehighC8H12108.183-9.1684
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
1000-86-8nonenonenoneC7H1296.1723-10.397
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
100-41-4highhighhighC8H10106.167-2.68
100010-21-7nonenonenoneC14H21NO219.327-4.2999
100-47-0highnonehighC7H5N103.124-6.0498
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
100007-62-3nonenonehighC8H13NO139.197-8.1398
100033-59-8nonenonenoneC8H16N2140.2290.9406
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100005-12-7nonenonelowC11H10NCl191.662.2675
100-75-4highhighhighC5H10N2O114.147-0.86877
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
1000-63-1nonenonehighC8H18O130.23-19.78
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
10-13-2009nonenonenoneC15H14O5274.271-1.4702
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100007-54-3nonenonenoneC28H30O13574.533-1.9839
100-82-3nonenonenoneC7H8NF125.146-3.4112