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Chemical ID: 7218386
Chemical ID:
7218386
Name [?]:
None
SMILES [?]:
Cc1ccc(c(c1)OCc2cccc(c2)c3nc4c5cnn(c5ncn4n3)C)Cl
InChi [?]:
InChI=1/C21H17ClN6O/c1-13-6-7-17(22)18(8-13)29-11-14-4-3-5-15(9-14)19-25-21-16-10-24-27(2)20(16)23-12-28(21)26-19/h3-10,12H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,12,11,13,3,4,7,15,20,9,25,2,10,14,19,5,6,16,23,18,29,24,21,17,27,22,26,8/rA:29nCCCCCCCOCCCCCCCCNCCCNNCNCNNCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;d17;s18;s19;d20;s21;d19s22;s23;d24;s18s25;d16s26;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17ClN6O |
All Atoms: | 46 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8937 |
Area: | 629.94 |
Solvation: | -3.85482 |
Coulombic: | -31.6971 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 404.852 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.58 |
LogP (Chemaxon): | 4.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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