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648895 07 2 | Cheminformatics

Chemical : (2-Benzylnaphthalen-1-yl)methanol

Casrn : 648895-07-2

MolName : (2-Benzylnaphthalen-1-yl)methanol

MolecularFormula : C18H16O

Smiles : OCc1c(Cc2ccccc2)ccc2ccccc12

InChI : InChI=1S/C18H16O/c19-13-18-16(12-14-6-2-1-3-7-14)11-10-15-8-4-5-9-17(15)18/h1-11,19H,12-13H2

InChIK : QZWQGPSRQKYWNU-UHFFFAOYSA-N

CanonicalSyTyLFy : 3b4e4dcfef3db14f

TotalMolweight : 248.324

Molweight : 248.324

MonoisotopicMass : 248.120115

CLogP : 4.0726

CLogS : -4.817

H Acceptors : 1

H Donors : 1

TotalSurfaceArea : 201.49

Relative PSA : 0.065016

PolarSurfaceArea : 20.23

Druglikeness : -2.3291

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.57895

Molecula Flexibility : 0.41308

Molecular Complexity : 0.73536

Fragments : 1

Non HAtoms : 19

NonCHAtoms : 1

Electronegative Atoms : 1

Rotatable Bond : 3

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 3

Symmetricatoms : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-83-4highnonelowC7H6O2122.123-4.1407
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100-49-2nonenonenoneC7H14O114.187-9.3679
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100-44-7highhighnoneC7H7Cl126.586-2.365
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100-02-7nonenonenoneC6H5NO3139.11-7.5665
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100-62-9lownonenoneC7H7N105.14-1.1924
100-93-6highhighhighC19H18N2O2S338.43-12.848
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
100-75-4highhighhighC5H10N2O114.147-0.86877
100-17-4nonenonenoneC7H7NO3153.137-7.2945
100-92-5nonenonenoneC11H17N163.2631.1672
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100008-36-4nonenonenoneC17H22O2258.36-5.6379
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
100-13-0nonenonelowC8H7NO2149.149-10.212
100-48-1nonenonenoneC6H4N2104.112-6.0498
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
1000-87-9nonenonenoneC7H1296.1723-2.6557
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
10001-13-5nonenonehighC12H22N2O210.323.9217
100-74-3highnonehighC6H13NO115.1753.7593
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100007-67-8highnonelowC5H7OClF2156.559-12.702
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100-29-8nonenonenoneC8H9NO3167.163-8.928
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
100005-12-7nonenonelowC11H10NCl191.662.2675
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
10001-08-8nonenonehighC11H22N2O198.309-3.1037
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100-87-8nonenonenoneC7H8O3S172.204-10.732
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100-41-4highhighhighC8H10106.167-2.68
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
1000303-67-2nonenonenoneC6H8N2O124.1432.717
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100-39-0highhighnoneC7H7Br171.037-7.8241
1000000-13-4highhighhighC21H28O12472.441-0.17986
100021-05-4nonenonenoneC21H28O2312.4510.95307
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311