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Chemical ID: 7176089
Chemical ID:
7176089
Name [?]:
None
SMILES [?]:
CCc1ccc(cc1)OCc2ccc(cc2)c3nc4c5cnn(c5ncn4n3)C
InChi [?]:
InChI=1/C22H20N6O/c1-3-15-6-10-18(11-7-15)29-13-16-4-8-17(9-5-16)20-25-22-19-12-24-27(2)21(19)23-14-28(22)26-20/h4-12,14H,3,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,12,16,4,8,13,15,5,7,21,10,26,3,11,14,6,20,17,24,19,25,22,18,28,23,27,9/E:(4,5)(6,7)(8,9)(10,11)/rA:29nCCCCCCCCOCCCCCCCCNCCCNNCNCNNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;d14;d11s15;s14;s17;d18;s19;s20;d21;s22;d20s23;s24;d25;s19s26;d17s27;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20N6O |
All Atoms: | 49 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9776 |
Area: | 628.827 |
Solvation: | -3.74312 |
Coulombic: | -31.7108 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 384.434 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.42 |
LogP (Chemaxon): | 4.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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