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100002 29 7 | Cheminformatics

Chemical : 2-Pyrrolidinecarboxaldehyde, 1-((1-acetyl-2-pyrrolidinyl)carbonyl)-, (S-(R*,R*))-

Casrn : 100002-29-7

MolName : 2-Pyrrolidinecarboxaldehyde, 1-((1-acetyl-2-pyrrolidinyl)carbonyl)-, (S-(R*,R*))-

MolecularFormula : C12H18N2O3

Smiles : CC(N(CCC1)[C@@H]1C(N(CCC1)[C@@H]1C=O)=O)=O

InChI : InChI=1S/C12H18N2O3/c1-9(16)13-6-3-5-11(13)12(17)14-7-2-4-10(14)8-15/h8,10-11H,2-7H2,1H3/t10-,11-/m0/s1

InChIK : VYWPTUQVXFYSOU-QWRGUYRKSA-N

CanonicalSyTyLFy : 2eacdd64dff25561

TotalMolweight : 238.286

Molweight : 238.286

MonoisotopicMass : 238.131743

CLogP : -0.0426

CLogS : -1.03

H Acceptors : 5

TotalSurfaceArea : 181.96

Relative PSA : 0.25401

PolarSurfaceArea : 57.69

Druglikeness : 2.8956

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.52941

Molecula Flexibility : 0.51527

Molecular Complexity : 0.7177

Fragments : 1

Non HAtoms : 17

NonCHAtoms : 5

Electronegative Atoms : 5

StereoCenters : 2

Rotatable Bond : 2

Rings Closures : 2

Small Rings : 2

Sp3Atoms : 9

Amides : 2

StereoCon : this enantiomer

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000-82-4lowhighhighC2H6N2O290.08160.41759
100-69-6nonenonenoneC7H7N105.14-4.4598
100017-22-9highhighhighC5H8O2100.117-8.1063
100-45-8nonenonehighC7H9N107.155-10.018
100018-96-0highhighnoneC20H39O2I438.428-31.232
10-00-4nonenonenoneC28H34O8498.57-4.8409
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100007-54-3nonenonenoneC28H30O13574.533-1.9839
100-89-0nonenonelowC18H36O6B2370.1-16.157
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
100011-01-6nonenonenoneC9H18O2158.24-2.3462
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100-13-0nonenonelowC8H7NO2149.149-10.212
10003-67-5nonenonenoneC33H62O6554.849-22.973
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100007-62-3nonenonehighC8H13NO139.197-8.1398
100-75-4highhighhighC5H10N2O114.147-0.86877
100-74-3highnonehighC6H13NO115.1753.7593
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100-55-0nonenonenoneC6H7NO109.128-1.9045
10001-08-8nonenonehighC11H22N2O198.309-3.1037
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100-12-9nonenonenoneC8H9NO2151.164-7.7443
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100-27-6lownonenoneC8H9NO3167.163-9.2735
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100004-54-4nonehighnoneC4H8Te183.708-3.9699
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
100-99-2nonenonelowC12H27Al198.328-22.009
1000303-67-2nonenonenoneC6H8N2O124.1432.717
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100-76-5nonenonehighC7H13N111.1873.5517
100-62-9lownonenoneC7H7N105.14-1.1924
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100-18-5nonenonenoneC12H18162.275-2.5088
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
100-10-7nonehighhighC9H11NO149.192-1.8715
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100-28-7highlowlowC7H4N2O3164.12-21.552
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
100-83-4highnonelowC7H6O2122.123-4.1407
100-44-7highhighnoneC7H7Cl126.586-2.365
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
10001-46-4nonenonenoneC9H11N3O3209.2041.9565