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1000018 50 7 5-(Azepan-1-yl)-2-nitrobenzoic acid | Chemryt

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

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100-07-2highhighlowC8H7O2Cl170.595-10.49
1000-87-9nonenonenoneC7H1296.1723-2.6557
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100-70-9nonenonenoneC6H4N2104.112-6.0498
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100-96-9highnonenoneC7H10N2O138.169-1.7412
100017-22-9highhighhighC5H8O2100.117-8.1063
100-48-1nonenonenoneC6H4N2104.112-6.0498
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100005-12-7nonenonelowC11H10NCl191.662.2675
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100-92-5nonenonenoneC11H17N163.2631.1672
10001-08-8nonenonehighC11H22N2O198.309-3.1037
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100-52-7highhighhighC7H6O106.124-4.225
100-56-1highlowlowC6H5ClHg313.149-2.3575
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100-51-6highhighhighC7H8O108.14-2.2456
100-57-2highlowlowC6H6OHg294.703-2.3891
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
100-65-2highnonenoneC6H7NO109.128-1.548
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100-53-8nonehighhighC7H8S124.207-6.3177
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
100008-36-4nonenonenoneC17H22O2258.36-5.6379
100007-67-8highnonelowC5H7OClF2156.559-12.702
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100004-54-4nonehighnoneC4H8Te183.708-3.9699
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000-44-8highhighlowC7H7Cl126.586-8.5908
1000-86-8nonenonenoneC7H1296.1723-10.397
10-00-4nonenonenoneC28H34O8498.57-4.8409
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
1000-69-7highnonelowC7H18SSn252.996-9.6969
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
100-62-9lownonenoneC7H7N105.14-1.1924
100033-28-1lownonehighC6H9N7179.186-2.3035
100-02-7nonenonenoneC6H5NO3139.11-7.5665
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
1000-83-5lowhighhighC2H6N2OS106.149-2.264
1000284-53-6nonenonehighC18H36O2284.482-15.583
100-09-4nonenonenoneC8H8O3152.149-1.597
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
100-73-2highnonenoneC6H8O2112.128-6.3422
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124