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917886 33 0 | Cheminformatics

Chemical : (1Z)-N-tert-Butyl-N'-(3-oxobutyl)phenylethanimidamide

Casrn : 917886-33-0

MolName : (1Z)-N-tert-Butyl-N'-(3-oxobutyl)phenylethanimidamide

MolecularFormula : C16H24N2O

Smiles : CC(C)(C)N/C(/Cc1ccccc1)=N\CCC(C)=O

InChI : InChI=1S/C16H24N2O/c1-13(19)10-11-17-15(18-16(2,3)4)12-14-8-6-5-7-9-14/h5-9H,10-12H2,1-4H3,(H,17,18)

InChIK : MMRBKDZROBTAEX-UHFFFAOYSA-N

CanonicalSyTyLFy : c328527263453240

TotalMolweight : 260.38

Molweight : 260.38

MonoisotopicMass : 260.188863

CLogP : 2.6312

CLogS : -2.921

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 226.17

Relative PSA : 0.15922

PolarSurfaceArea : 41.46

Druglikeness : 0.37844

Mutagenic : high

Tumorigenic : low

Reproductive Effective : none

Irritant : high

Nasty Functions :

Shape Index : 0.57895

Molecula Flexibility : 0.62251

Molecular Complexity : 0.55597

Fragments : 1

Non HAtoms : 19

NonCHAtoms : 3

Electronegative Atoms : 3

Rotatable Bond : 6

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 8

Symmetricatoms : 4

BasicNitrogens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100019-40-7nonenonenoneC14H15NO3245.277-1.947
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100-92-5nonenonenoneC11H17N163.2631.1672
100008-36-4nonenonenoneC17H22O2258.36-5.6379
1000-30-2nonenonehighC9H16O140.225-7.4662
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100-49-2nonenonenoneC7H14O114.187-9.3679
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
100-69-6nonenonenoneC7H7N105.14-4.4598
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100010-21-7nonenonenoneC14H21NO219.327-4.2999
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100005-79-6nonenonenoneC12H9NS199.276-2.6106
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
100-40-3nonenonehighC8H12108.183-9.1684
100-63-0highhighnoneC6H8N2108.144-4.3224
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
100-57-2highlowlowC6H6OHg294.703-2.3891
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
1000-87-9nonenonenoneC7H1296.1723-2.6557
10001-13-5nonenonehighC12H22N2O210.323.9217
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
1000000-13-4highhighhighC21H28O12472.441-0.17986
10001-51-1nonenonenoneC9H18N2O170.2555.9677
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
10000-42-7highhighlowC20H18N4O3362.388-5.7793
100-55-0nonenonenoneC6H7NO109.128-1.9045
100020-83-5nonenonelowC7H11O3B153.972-20.814
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100-27-6lownonenoneC8H9NO3167.163-9.2735
100-86-7nonenonenoneC10H14O150.22-2.4187
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
100031-92-3nonenonehighC10H30OSi4278.691-53.619
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
1000-63-1nonenonehighC8H18O130.23-19.78
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100-96-9highnonenoneC7H10N2O138.169-1.7412
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100-44-7highhighnoneC7H7Cl126.586-2.365