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1000018 50 7 | Cheminformatics

Chemical : 5-(Azepan-1-yl)-2-nitrobenzoic acid

Casrn : 1000018-50-7

MolName : 5-(Azepan-1-yl)-2-nitrobenzoic acid

MolecularFormula : C13H16N2O4

Smiles : [O-][N+](c(ccc(N1CCCCCC1)c1)c1C(O)=O)=O

InChI : InChI=1S/C13H16N2O4/c16-13(17)11-9-10(5-6-12(11)15(18)19)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2,(H,16,17)

InChIK : PWQLQASFACMTGY-UHFFFAOYSA-N

CanonicalSyTyLFy : de653d2ef5f8366d

TotalMolweight : 264.28

Molweight : 264.28

MonoisotopicMass : 264.111008

CLogP : 1.3981

CLogS : -3.351

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 200.39

Relative PSA : 0.29997

PolarSurfaceArea : 86.36

Druglikeness : -7.3568

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.52632

Molecula Flexibility : 0.48393

Molecular Complexity : 0.73783

Fragments : 1

Non HAtoms : 19

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 3

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 8

Symmetricatoms : 3

Amines : 1

Aromatic Amines : 1

AcidicOxygens : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100010-21-7nonenonenoneC14H21NO219.327-4.2999
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
100020-95-9highnonelowC12H17OCl212.719-11.962
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
017257-81-7nonenonenoneC6H10O2114.1430.9106
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
100-79-8nonelownoneC6H12O3132.158-9.8672
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
1000-82-4lowhighhighC2H6N2O290.08160.41759
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
100-86-7nonenonenoneC10H14O150.22-2.4187
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100-51-6highhighhighC7H8O108.14-2.2456
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100-09-4nonenonenoneC8H8O3152.149-1.597
1000-36-8nonenonenoneC11H25O3P236.29-27.011
1000-57-3highnonelowC6H16SSn238.969-7.4261
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
1000-87-9nonenonenoneC7H1296.1723-2.6557
100-71-0nonenonenoneC7H9N107.155-2.2725
100-66-3highnonehighC7H8O108.14-2.0846
100-13-0nonenonelowC8H7NO2149.149-10.212
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
100-49-2nonenonenoneC7H14O114.187-9.3679
100-45-8nonenonehighC7H9N107.155-10.018
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
100007-62-3nonenonehighC8H13NO139.197-8.1398
100-56-1highlowlowC6H5ClHg313.149-2.3575
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100-12-9nonenonenoneC8H9NO2151.164-7.7443
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
100011-01-6nonenonenoneC9H18O2158.24-2.3462
10001-08-8nonenonehighC11H22N2O198.309-3.1037
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100-91-4nonenonehighC17H25NO3291.393.3475