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587881 06 9 | Cheminformatics

Chemical : (1Z)-6-[(Heptan-4-yl)oxy]-N-phenyl-1-(phenylimino)-1H-isoindol-3-amine

Casrn : 587881-06-9

MolName : (1Z)-6-[(Heptan-4-yl)oxy]-N-phenyl-1-(phenylimino)-1H-isoindol-3-amine

MolecularFormula : C27H29N3O

Smiles : CCCC(CCC)Oc(cc1)cc2c1C(Nc1ccccc1)=N/C2=N\c1ccccc1

InChI : InChI=1S/C27H29N3O/c1-3-11-22(12-4-2)31-23-17-18-24-25(19-23)27(29-21-15-9-6-10-16-21)30-26(24)28-20-13-7-5-8-14-20/h5-10,13-19,22H,3-4,11-12H2,1-2H3,(H,28,29,30)

InChIK : OZIRICPWBZOBAV-UHFFFAOYSA-N

CanonicalSyTyLFy : 11671e9b3e46e984

TotalMolweight : 411.547

Molweight : 411.547

MonoisotopicMass : 411.231062

CLogP : 6.2632

CLogS : -6.544

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 338.74

Relative PSA : 0.13131

PolarSurfaceArea : 45.98

Druglikeness : -0.82476

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.48387

Molecula Flexibility : 0.33622

Molecular Complexity : 0.85194

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 8

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 8

Symmetricatoms : 7

BasicNitrogens : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-06-1nonenonenoneC9H10O2150.176-1.6836
100-62-9lownonenoneC7H7N105.14-1.1924
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100-19-6nonenonenoneC8H7NO3165.148-7.0365
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100005-68-3nonenonenoneC13H12O4232.234-4.9451
100-40-3nonenonehighC8H12108.183-9.1684
100007-62-3nonenonehighC8H13NO139.197-8.1398
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100-27-6lownonenoneC8H9NO3167.163-9.2735
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100-44-7highhighnoneC7H7Cl126.586-2.365
100-87-8nonenonenoneC7H8O3S172.204-10.732
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100-89-0nonenonelowC18H36O6B2370.1-16.157
100-73-2highnonenoneC6H8O2112.128-6.3422
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
10-00-4nonenonenoneC28H34O8498.57-4.8409
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
100-83-4highnonelowC7H6O2122.123-4.1407
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100-96-9highnonenoneC7H10N2O138.169-1.7412
100021-05-4nonenonenoneC21H28O2312.4510.95307
100-21-0highnonehighC8H6O4166.132-1.8442
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100-64-1highhighnoneC6H11NO113.159-6.4182
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100-17-4nonenonenoneC7H7NO3153.137-7.2945
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
1000000-13-4highhighhighC21H28O12472.441-0.17986
100017-22-9highhighhighC5H8O2100.117-8.1063
100011-00-5nonenonenoneC15H24O2236.354-18.044
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
1000284-53-6nonenonehighC18H36O2284.482-15.583
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100-66-3highnonehighC7H8O108.14-2.0846
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
100-26-5nonenonenoneC7H5NO4167.12-1.5746
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100005-12-7nonenonelowC11H10NCl191.662.2675