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1000018 22 3 | Cheminformatics

Chemical : tert-Butyl 4-[5-bromo-3-(methoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate

Casrn : 1000018-22-3

MolName : tert-Butyl 4-[5-bromo-3-(methoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate

MolecularFormula : C16H22N3O4Br

Smiles : CC(C)(C)OC(N(CC1)CCN1c(c(C(OC)=O)c1)ncc1Br)=O

InChI : InChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(22)20-7-5-19(6-8-20)13-12(14(21)23-4)9-11(17)10-18-13/h9-10H,5-8H2,1-4H3

InChIK : YOCDALHJYLXODI-UHFFFAOYSA-N

CanonicalSyTyLFy : 4e6a90adaaa74643

TotalMolweight : 400.272

Molweight : 400.272

MonoisotopicMass : 399.079368

CLogP : 2.8328

CLogS : -3.31

H Acceptors : 7

TotalSurfaceArea : 267.74

Relative PSA : 0.2396

PolarSurfaceArea : 71.97

Druglikeness : -33.051

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.54167

Molecula Flexibility : 0.52113

Molecular Complexity : 0.77373

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 5

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 11

Symmetricatoms : 4

Amides : 1

Aromatic Nitrogens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-22-1highhighnoneC10H16N2164.2510.40939
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100-07-2highhighlowC8H7O2Cl170.595-10.49
100-96-9highnonenoneC7H10N2O138.169-1.7412
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100-79-8nonelownoneC6H12O3132.158-9.8672
1000269-67-9nonenonenoneC13H22N4234.3460.99367
100-13-0nonenonelowC8H7NO2149.149-10.212
100007-67-8highnonelowC5H7OClF2156.559-12.702
100-61-8highnonenoneC7H9N107.155-0.23765
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100-76-5nonenonehighC7H13N111.1873.5517
100020-95-9highnonelowC12H17OCl212.719-11.962
100020-94-8highnonelowC12H17OCl212.719-11.962
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100-51-6highhighhighC7H8O108.14-2.2456
100-82-3nonenonenoneC7H8NF125.146-3.4112
1000-41-5nonenonelowC10H18O154.252-9.05
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
100021-05-4nonenonenoneC21H28O2312.4510.95307
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100005-79-6nonenonenoneC12H9NS199.276-2.6106
1000269-65-7nonenonenoneC12H19N3205.3040.25629
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100-10-7nonehighhighC9H11NO149.192-1.8715
1000-44-8highhighlowC7H7Cl126.586-8.5908
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100010-21-7nonenonenoneC14H21NO219.327-4.2999
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
100-21-0highnonehighC8H6O4166.132-1.8442
100-68-5nonenonenoneC7H8S124.207-1.735
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
100017-22-9highhighhighC5H8O2100.117-8.1063
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000-63-1nonenonehighC8H18O130.23-19.78
1000-69-7highnonelowC7H18SSn252.996-9.6969
100-62-9lownonenoneC7H7N105.14-1.1924
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100-19-6nonenonenoneC8H7NO3165.148-7.0365
100-69-6nonenonenoneC7H7N105.14-4.4598
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
100-50-5nonenonehighC7H10O110.155-9.6048
100009-23-2nonenonehighC17H22226.362-9.7346
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
100-11-8lowhighnoneC7H6NO2Br216.034-13.162