2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxylic acid

Formula:C36H18N8O8 Mutagenic:none Tumorigenic:none Reproductive Effective:none 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxylic acid is not a drug-like molecule.

MolName	2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxylic acid
MolecularFormula	C36H18N8O8
Smiles	OC(c1cc2c([nH]3)/N=C(/c(cc4)c5cc4C(O)=O)\N/C5=N\C(c(cc4)c5cc4C(O)=O)=N/C5=N\C(c(cc4)c5cc4C(O)=O)=N/C5=N\c3c2cc1)=O
InChI	InChI=1S/C36H18N8O8/c45-33(46)13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34(47)48)2-6-18(22)27(38-30)43-32-24-12-16(36(51)52)4-8-20(24)28(40-32)44-31-23-11-15(35(49)50)3-7-19(23)26(39-31)42-29/h1-12H,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,37,38,39,40,4
InChIK	BXCQAKXPAYQXGF-UHFFFAOYSA-N
TotalMolweight	690.587
Molweight	690.587
MonoisotopicMass	690.124762
CLogP	2.3759
CLogS	-8.929
H Acceptors	16
H Donors	6
TotalSurfaceArea	468.39
Relative PSA	0.42501
PolarSurfaceArea	251.18
Druglikeness	2.1866
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.34615
Fragments	1
Non HAtoms	52
NonCHAtoms	16
Electronegative Atoms	16
Rotatable Bond	4
Rings Closures	9
Small Rings	8
Aromatic Rings	5
Aromatic Atoms	27
Sp3Atoms	4
Aromatic Nitrogens	1
BasicNitrogens	5
AcidicOxygens	4
StereoCon

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1 - 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxylic acid | 2 - 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxylic acid

Request More Details | 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxylic acid

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