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108914 31 4 | Cheminformatics

Chemical : (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Casrn : 108914-31-4

MolName : (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

MolecularFormula : C22H26N2O8

Smiles : CC1(C)OC(COC(C(C2c3cccc([N+]([O-])=O)c3)=C(C)NC(C)=C2C(OC)=O)=O)CO1

InChI : InChI=1S/C22H26N2O8/c1-12-17(20(25)29-5)19(14-7-6-8-15(9-14)24(27)28)18(13(2)23-12)21(26)30-10-16-11-31-22(3,4)32-16/h6-9,16,19,23H,10-11H2,1-5H3

InChIK : YXHSDVFQANABCJ-UHFFFAOYSA-N

CanonicalSyTyLFy : c7e85a9a565d51ed

TotalMolweight : 446.454

Molweight : 446.454

MonoisotopicMass : 446.168918

CLogP : 1.7805

CLogS : -3.866

H Acceptors : 10

H Donors : 1

TotalSurfaceArea : 326.96

Relative PSA : 0.33019

PolarSurfaceArea : 128.91

Druglikeness : -10.01

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.4375

Molecula Flexibility : 0.46035

Molecular Complexity : 0.88047

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 2

Rotatable Bond : 8

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 15

Symmetricatoms : 1

AcidicOxygens : 1

StereoCon : unknown chirality

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100007-55-4nonenonenoneC35H39O19763.676-1.2907
100019-40-7nonenonenoneC14H15NO3245.277-1.947
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100-71-0nonenonenoneC7H9N107.155-2.2725
100-18-5nonenonenoneC12H18162.275-2.5088
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
1000269-68-0nonenonenoneC14H24N4248.3730.99367
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100-02-7nonenonenoneC6H5NO3139.11-7.5665
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100-55-0nonenonenoneC6H7NO109.128-1.9045
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
100009-92-5nonenonenoneC20H23NO4341.4064.6216
1000000-13-4highhighhighC21H28O12472.441-0.17986
100021-05-4nonenonenoneC21H28O2312.4510.95307
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100-38-9nonenonehighC6H15NS133.2580.17671
1000269-65-7nonenonenoneC12H19N3205.3040.25629
1000-30-2nonenonehighC9H16O140.225-7.4662
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
1000303-67-2nonenonenoneC6H8N2O124.1432.717
100-44-7highhighnoneC7H7Cl126.586-2.365
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100011-01-6nonenonenoneC9H18O2158.24-2.3462
100-54-9nonenonenoneC6H4N2104.112-6.0498
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
10000-51-8nonenonenoneC14H15NO3245.2770.10503
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100-19-6nonenonenoneC8H7NO3165.148-7.0365
100007-67-8highnonelowC5H7OClF2156.559-12.702
100-45-8nonenonehighC7H9N107.155-10.018
100-64-1highhighnoneC6H11NO113.159-6.4182
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
100-65-2highnonenoneC6H7NO109.128-1.548
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
100-96-9highnonenoneC7H10N2O138.169-1.7412
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100-63-0highhighnoneC6H8N2108.144-4.3224
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
100-82-3nonenonenoneC7H8NF125.146-3.4112