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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
100-06-1nonenonenoneC9H10O2150.176-1.6836
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100018-96-0highhighnoneC20H39O2I438.428-31.232
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
100-07-2highhighlowC8H7O2Cl170.595-10.49
10001-08-8nonenonehighC11H22N2O198.309-3.1037
10001-13-5nonenonehighC12H22N2O210.323.9217
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100-10-7nonehighhighC9H11NO149.192-1.8715
1000-78-8highlownoneC11H24N2184.326-10.254
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100-91-4nonenonehighC17H25NO3291.393.3475
100011-01-6nonenonenoneC9H18O2158.24-2.3462
017257-81-7nonenonenoneC6H10O2114.1430.9106
100-92-5nonenonenoneC11H17N163.2631.1672
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100-22-1highhighnoneC10H16N2164.2510.40939
1000-86-8nonenonenoneC7H1296.1723-10.397
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100-46-9nonenonenoneC7H9N107.155-2.0712
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100-48-1nonenonenoneC6H4N2104.112-6.0498
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100-61-8highnonenoneC7H9N107.155-0.23765
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100-68-5nonenonenoneC7H8S124.207-1.735
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100-50-5nonenonehighC7H10O110.155-9.6048
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
100007-67-8highnonelowC5H7OClF2156.559-12.702
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100-93-6highhighhighC19H18N2O2S338.43-12.848
1000284-35-4nonenonehighC16H24O4280.363-11.936
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
100005-12-7nonenonelowC11H10NCl191.662.2675
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
100008-36-4nonenonenoneC17H22O2258.36-5.6379
100-51-6highhighhighC7H8O108.14-2.2456