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Chemical ID: 4822013
Chemical ID:
4822013
Name [?]:
N,N'-bis(2,5-dimethylphenyl)-8-oxa-2,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,9-tetraene-3,4-diamine
SMILES [?]:
Cc1ccc(c(c1)Nc2c(nc3c(n2)non3)Nc4cc(ccc4C)C)C
InChi [?]:
InChI=1/C20H20N6O/c1-11-5-7-13(3)15(9-11)21-17-18(24-20-19(23-17)25-27-26-20)22-16-10-12(2)6-8-14(16)4/h5-10H,1-4H3,(H,21,23,25)(H,22,24,26)
InChi Info:
AuxInfo=1/1/N:1,26,27,25,3,22,4,23,7,20,2,21,5,24,6,19,9,10,13,12,8,18,14,11,15,17,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/gE:(1,2)/rA:27nCCCCCCCNCCNCCNNONNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;s12;d9s13;d13;s15;d12s16;s10;s18;s19;d20;s21;d22;d19s23;s24;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N6O |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3663 |
Area: | 565.24 |
Solvation: | -1.76475 |
Coulombic: | -42.0233 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 360.413 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 6.14 |
LogP (Chemaxon): | 5.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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