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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
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100-55-0nonenonenoneC6H7NO109.128-1.9045
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
1000-91-5nonenonehighC5H14OSi118.251-35.679
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
100020-83-5nonenonelowC7H11O3B153.972-20.814
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
100-93-6highhighhighC19H18N2O2S338.43-12.848
100-75-4highhighhighC5H10N2O114.147-0.86877
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100-65-2highnonenoneC6H7NO109.128-1.548
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100-62-9lownonenoneC7H7N105.14-1.1924
100007-62-3nonenonehighC8H13NO139.197-8.1398
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100-07-2highhighlowC8H7O2Cl170.595-10.49
100-09-4nonenonenoneC8H8O3152.149-1.597
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
1000269-65-7nonenonenoneC12H19N3205.3040.25629
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
10003-67-5nonenonenoneC33H62O6554.849-22.973
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100-44-7highhighnoneC7H7Cl126.586-2.365
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
100-19-6nonenonenoneC8H7NO3165.148-7.0365
1000-36-8nonenonenoneC11H25O3P236.29-27.011
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
10002-30-9nonenonenoneC12H9NOS215.2750.083087
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100-40-3nonenonehighC8H12108.183-9.1684
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100-39-0highhighnoneC7H7Br171.037-7.8241
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100-73-2highnonenoneC6H8O2112.128-6.3422
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
100004-92-0nonenonenoneC16H11NO2249.268-1.5746