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Chemical : (2S)-2-Amino-3-(4',5-dihydroxy-3',4,5',6-tetraiodo[1,1'-biphenyl]-2-yl)propanoic acid--(2S)-2-amino-3-(4',5-dihydroxy-3',4,6-triiodo[1,1'-biphenyl]-2-yl)propanoic acid (1/1) (non-preferred name)

Casrn : 62651-59-6

MolName : (2S)-2-Amino-3-(4',5-dihydroxy-3',4,5',6-tetraiodo[1,1'-biphenyl]-2-yl)propanoic acid--(2S)-2-amino-3-(4',5-dihydroxy-3',4,6-triiodo[1,1'-biphenyl]-2-yl)propanoic acid (1/1) (non-preferred name)

MolecularFormula : C15H11NO4I4.C15H12NO4I3

Smiles : N[C@@H](Cc(cc1I)c(-c(cc2)cc(I)c2O)c(I)c1O)C(O)=O.N[C@@H](Cc(cc1I)c(-c(cc2I)cc(I)c2O)c(I)c1O)C(O)=O

InChI : InChI=1S/C15H11I4NO4.C15H12I3NO4/c16-7-1-5(2-8(17)13(7)21)11-6(4-10(20)15(23)24)3-9(18)14(22)12(11)19;16-8-3-6(1-2-11(8)20)12-7(5-10(19)15(22)23)4-9(17)14(21)13(12)18/h1-3,10,21-22H,4,20H2,(H,23,24);1-4,10,20-21H,5,19H2,(H,22,23)/t2*10-/m00/s1

InChIK : RJEAHNMRBVPEFL-LARVRRBISA-N

CanonicalSyTyLFy : 1b54987d06d8ad71

TotalMolweight : 1427.82

Molweight : 776.855

MonoisotopicMass : 776.686701

CLogP : 1.167

CLogS : -7.099

H Acceptors : 5

H Donors : 4

TotalSurfaceArea : 309.72

Relative PSA : 0.21829

PolarSurfaceArea : 103.78

Druglikeness : -10.404

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.45833

Molecula Flexibility : 0.47092

Molecular Complexity : 0.84708

Fragments : 2

Non HAtoms : 24

NonCHAtoms : 9

Electronegative Atoms : 9

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

Symmetricatoms : 3

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon : this enantiomer

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087
100-74-3	high	none	high	C6H13NO	115.175	3.7593
1000000-13-4	high	high	high	C21H28O12	472.441	-0.17986
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365
100-67-4	none	none	none	K.C6H5O	93.1047	-2.2548
100-68-5	none	none	none	C7H8S	124.207	-1.735
1000068-42-7	none	none	none	C10H11NO3BrFS	324.169	-2.2263
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412
100011-00-5	none	none	none	C15H24O2	236.354	-18.044
1000-78-8	high	low	none	C11H24N2	184.326	-10.254
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955
1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046
100-48-1	none	none	none	C6H4N2	104.112	-6.0498
100-69-6	none	none	none	C7H7N	105.14	-4.4598
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261
100-09-4	none	none	none	C8H8O3	152.149	-1.597
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248
100031-76-3	none	none	none	C30H44NO8P	577.652	-46.719
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675
1000018-56-3	none	none	none	C7H4N3O2Br	242.032	-0.39052
100-52-7	high	high	high	C7H6O	106.124	-4.225
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761
1000304-40-4	none	none	none	C11H17NO	179.262	2.2651
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275
1000-90-4	none	none	none	Zn.C4H7OS2.C4H7OS2	135.231	-2.7683
1000018-10-9	none	none	none	C7H8N2OBr2	295.962	-5.2121
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545
100031-88-7	none	none	high	C10H30O3Si4	310.689	-53.619
100-18-5	none	none	none	C12H18	162.275	-2.5088
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311
1000339-24-1	none	none	none	C7H4NOF	137.113	-7.3916
100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936
100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061
100-91-4	none	none	high	C17H25NO3	291.39	3.3475
100-65-2	high	none	none	C6H7NO	109.128	-1.548
1000339-22-9	none	none	none	C8H5NO4F2	217.127	-8.0943
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451
1000018-70-1	none	none	none	C15H18N2O6	322.316	-6.5762
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926
100-54-9	none	none	none	C6H4N2	104.112	-6.0498
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947
100-70-9	none	none	none	C6H4N2	104.112	-6.0498
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133
100007-54-3	none	none	none	C28H30O13	574.533	-1.9839
1000-87-9	none	none	none	C7H12	96.1723	-2.6557

1 Click to Load Molecule - (2S)-2-Amino-3-(4',5-dihydroxy-3',4,5',6-tetraiodo[1,1'-biphenyl]-2-yl)propanoic acid--(2S)-2-amino-3-(4',5-dihydroxy-3',4,6-triiodo[1,1'-biphenyl]-2-yl)propanoic acid (1/1) (non-preferred name)
2 Click to Load Molecule - (2S)-2-Amino-3-(4',5-dihydroxy-3',4,5',6-tetraiodo[1,1'-biphenyl]-2-yl)propanoic acid--(2S)-2-amino-3-(4',5-dihydroxy-3',4,6-triiodo[1,1'-biphenyl]-2-yl)propanoic acid (1/1) (non-preferred name)

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Chemical : (2S)-2-Amino-3-(4',5-dihydroxy-3',4,5',6-tetraiodo[1,1'-biphenyl]-2-yl)propanoic acid--(2S)-2-amino-3-(4',5-dihydroxy-3',4,6-triiodo[1,1'-biphenyl]-2-yl)propanoic acid (1/1) (non-preferred name)