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100009 01 6 | Cheminformatics

Chemical : Glycinamide-beta-carboline-3-carboxylate methyl ester

Casrn : 100009-01-6

MolName : Glycinamide-beta-carboline-3-carboxylate methyl ester

MolecularFormula : C15H13N3O3

Smiles : COC(CNC(c1ncc2[nH]c(cccc3)c3c2c1)=O)=O

InChI : InChI=1S/C15H13N3O3/c1-21-14(19)8-17-15(20)12-6-10-9-4-2-3-5-11(9)18-13(10)7-16-12/h2-7,18H,8H2,1H3,(H,17,20)

InChIK : KRSQNSNAAQYQQW-UHFFFAOYSA-N

CanonicalSyTyLFy : d854f301be224444

TotalMolweight : 283.286

Molweight : 283.286

MonoisotopicMass : 283.095692

CLogP : 1.0657

CLogS : -2.779

H Acceptors : 6

H Donors : 2

TotalSurfaceArea : 213.77

Relative PSA : 0.33915

PolarSurfaceArea : 84.08

Druglikeness : -2.3895

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : none

Nasty Functions :

Shape Index : 0.61905

Molecula Flexibility : 0.23343

Molecular Complexity : 0.82626

Fragments : 1

Non HAtoms : 21

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 13

Sp3Atoms : 3

Amides : 1

Aromatic Nitrogens : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100005-68-3nonenonenoneC13H12O4232.234-4.9451
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
1000-87-9nonenonenoneC7H1296.1723-2.6557
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100-44-7highhighnoneC7H7Cl126.586-2.365
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
1000-57-3highnonelowC6H16SSn238.969-7.4261
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100007-55-4nonenonenoneC35H39O19763.676-1.2907
100-65-2highnonenoneC6H7NO109.128-1.548
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100-61-8highnonenoneC7H9N107.155-0.23765
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100-79-8nonelownoneC6H12O3132.158-9.8672
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100-93-6highhighhighC19H18N2O2S338.43-12.848
10001-08-8nonenonehighC11H22N2O198.309-3.1037
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
100-17-4nonenonenoneC7H7NO3153.137-7.2945
100-71-0nonenonenoneC7H9N107.155-2.2725
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
100-46-9nonenonenoneC7H9N107.155-2.0712
100010-02-4nonenonenoneC14H23NO221.343-6.1109
1000-50-6nonenonehighC6H15ClSi150.724-84.768
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
1000-69-7highnonelowC7H18SSn252.996-9.6969
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100008-36-4nonenonenoneC17H22O2258.36-5.6379
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100-54-9nonenonenoneC6H4N2104.112-6.0498
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100-69-6nonenonenoneC7H7N105.14-4.4598
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100-63-0highhighnoneC6H8N2108.144-4.3224
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000-91-5nonenonehighC5H14OSi118.251-35.679
1000-22-2lowhighlowC6H14O2FPS200.213-11.052