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Chemical ID: 6794799
Chemical ID:
6794799
Name [?]:
None
SMILES [?]:
CCCCn1c(=O)c2c([nH+]c3n2CCN3c4cc(cc(c4)C)C)n(c1=O)C
InChi [?]:
InChI=1/C20H25N5O2/c1-5-6-7-25-18(26)16-17(22(4)20(25)27)21-19-23(8-9-24(16)19)15-11-13(2)10-14(3)12-15/h10-12H,5-9H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,22,23,27,2,3,4,14,13,19,21,17,20,18,16,8,9,6,11,25,10,24,15,12,5,7,26/E:(2,3)(11,12)(13,14)/rA:27nCCCCNCOCCN+CNCCNCCCCCCCCNCOC/rB:s1;s2;s3;s4;s5;d6;s6;d8;s9;d10;s8s11;s12;s13;s11s14;s15;s16;d17;s18;d19;d16s20;s20;s18;s9;s5s24;d25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H26N5O2+ |
All Atoms: | 53 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -17.953 |
Area: | 585.964 |
Solvation: | -32.6021 |
Coulombic: | -42.8046 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 368.453 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.35 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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