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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
1000-44-8highhighlowC7H7Cl126.586-8.5908
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100020-94-8highnonelowC12H17OCl212.719-11.962
100-39-0highhighnoneC7H7Br171.037-7.8241
1000-86-8nonenonenoneC7H1296.1723-10.397
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100-53-8nonehighhighC7H8S124.207-6.3177
100-65-2highnonenoneC6H7NO109.128-1.548
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
1000-78-8highlownoneC11H24N2184.326-10.254
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
100-70-9nonenonenoneC6H4N2104.112-6.0498
100-57-2highlowlowC6H6OHg294.703-2.3891
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
100-17-4nonenonenoneC7H7NO3153.137-7.2945
100011-00-5nonenonenoneC15H24O2236.354-18.044
100-69-6nonenonenoneC7H7N105.14-4.4598
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000-63-1nonenonehighC8H18O130.23-19.78
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100010-99-9nonenonenoneC11H24O2188.31-23.185
10002-97-8nonenonenoneC18H30O2278.4340.24997
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
1000269-66-8nonenonenoneC12H20N4220.3190.5423
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
1000-91-5nonenonehighC5H14OSi118.251-35.679
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100-71-0nonenonenoneC7H9N107.155-2.2725
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100011-01-6nonenonenoneC9H18O2158.24-2.3462
100033-59-8nonenonenoneC8H16N2140.2290.9406
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100-64-1highhighnoneC6H11NO113.159-6.4182
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100007-55-4nonenonenoneC35H39O19763.676-1.2907
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
1000284-53-6nonenonehighC18H36O2284.482-15.583
100-89-0nonenonelowC18H36O6B2370.1-16.157
100-13-0nonenonelowC8H7NO2149.149-10.212
100-44-7highhighnoneC7H7Cl126.586-2.365
100031-92-3nonenonehighC10H30OSi4278.691-53.619