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90266 69 6 | Cheminformatics

Chemical : (1Z)-1-{[4-(Diethylamino)phenyl]imino}-1H-isoindol-3-amine

Casrn : 90266-69-6

MolName : (1Z)-1-{[4-(Diethylamino)phenyl]imino}-1H-isoindol-3-amine

MolecularFormula : C18H20N4

Smiles : CCN(CC)c(cc1)ccc1/N=C(/c1c2cccc1)\N=C2N

InChI : InChI=1S/C18H20N4/c1-3-22(4-2)14-11-9-13(10-12-14)20-18-16-8-6-5-7-15(16)17(19)21-18/h5-12H,3-4H2,1-2H3,(H2,19,20,21)

InChIK : FGWLNCMBXPMJCM-UHFFFAOYSA-N

CanonicalSyTyLFy : 74a15e625cd306d0

TotalMolweight : 292.385

Molweight : 292.385

MonoisotopicMass : 292.168796

CLogP : 2.3988

CLogS : -3.981

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 236.32

Relative PSA : 0.17705

PolarSurfaceArea : 53.98

Druglikeness : 2.0829

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : low

Nasty Functions :

Shape Index : 0.59091

Molecula Flexibility : 0.42875

Molecular Complexity : 0.75903

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 4

Symmetricatoms : 4

Amines : 1

Aromatic Amines : 1

BasicNitrogens : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
100007-54-3nonenonenoneC28H30O13574.533-1.9839
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100033-28-1lownonehighC6H9N7179.186-2.3035
100-71-0nonenonenoneC7H9N107.155-2.2725
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100-56-1highlowlowC6H5ClHg313.149-2.3575
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100-07-2highhighlowC8H7O2Cl170.595-10.49
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100011-01-6nonenonenoneC9H18O2158.24-2.3462
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100-20-9highnonelowC8H4O2Cl2203.024-10.706
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100-27-6lownonenoneC8H9NO3167.163-9.2735
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100033-59-8nonenonenoneC8H16N2140.2290.9406
1000-36-8nonenonenoneC11H25O3P236.29-27.011
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
10000-51-8nonenonenoneC14H15NO3245.2770.10503
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
1000-69-7highnonelowC7H18SSn252.996-9.6969
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100-55-0nonenonenoneC6H7NO109.128-1.9045
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100-41-4highhighhighC8H10106.167-2.68
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
100-81-2nonenonenoneC8H11N121.182-2.1005
100-28-7highlowlowC7H4N2O3164.12-21.552
100012-67-7highhighhighC12H12O5236.222-19.846
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100021-05-4nonenonenoneC21H28O2312.4510.95307
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
10-13-2009nonenonenoneC15H14O5274.271-1.4702
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100-19-6nonenonenoneC8H7NO3165.148-7.0365
100-51-6highhighhighC7H8O108.14-2.2456