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Chemical ID: 7217839
Chemical ID:
7217839
Name [?]:
None
SMILES [?]:
Cn1c2c(cn1)c3nc(nn3cn2)c4cccc(c4)COc5cc(ccc5Cl)Cl
InChi [?]:
InChI=1/C20H14Cl2N6O/c1-27-19-15(9-24-27)20-25-18(26-28(20)11-23-19)13-4-2-3-12(7-13)10-29-17-8-14(21)5-6-16(17)22/h2-9,11H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,17,15,25,26,19,23,5,20,12,18,14,24,4,27,22,9,3,7,29,28,13,6,8,10,2,11,21/rA:29nCNCCCNCNCNNCNCCCCCCCOCCCCCCClCl/rB:s1;s2;d3;s4;s2d5;s4;d7;s8;d9;s7s10;s11;s3d12;s9;s14;d15;s16;d17;d14s18;s18;s20;s21;s22;d23;s24;d25;d22s26;s27;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14Cl2N6O |
All Atoms: | 43 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2278 |
Area: | 644.929 |
Solvation: | -3.8954 |
Coulombic: | -31.5682 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 425.27 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.76 |
LogP (Chemaxon): | 4.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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