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Chemical ID: 7437015
Chemical ID:
7437015
Name [?]:
None
SMILES [?]:
CCc1nc2c3ccccc3oc2c(n1)N4CC[NH+](CC4)c5ncccn5
InChi [?]:
InChI=1/C20H20N6O/c1-2-16-23-17-14-6-3-4-7-15(14)27-18(17)19(24-16)25-10-12-26(13-11-25)20-21-8-5-9-22-20/h3-9H,2,10-13H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,8,9,25,7,10,24,26,17,21,18,20,6,11,3,5,13,14,22,23,27,4,15,16,19,12/E:(8,9)(10,11)(12,13)(21,22)/rA:27nCCCNCCCCCCCOCCNNCCN+CCCNCCCN/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s11;s5s12;d13;d3s14;s14;s16;s17;s18;s19;s16s20;s19;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N6O+ |
All Atoms: | 48 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -14.6425 |
Area: | 562.62 |
Solvation: | -28.708 |
Coulombic: | -7.81635 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 361.421 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.97 |
LogP (Chemaxon): | 5.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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