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Chemical ID: 6889857
Chemical ID:
6889857
Name [?]:
None
SMILES [?]:
CCCCOc1ccc(cc1)C2C3=C(CCCC3=O)Nc4n2nnn4
InChi [?]:
InChI=1/C18H21N5O2/c1-2-3-11-25-13-9-7-12(8-10-13)17-16-14(5-4-6-15(16)24)19-18-20-21-22-23(17)18/h7-10,17H,2-6,11H2,1H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,3,16,15,17,8,10,7,11,4,9,6,14,18,13,12,21,20,25,24,23,22,19,5/E:(7,8)(9,10)/rA:25cCCCCOCCCCCCCCCCCCCONCNNNN/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;s15;s16;s13s17;d18;s14;s20;s12s21;s22;d23;d21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21N5O2 |
All Atoms: | 46 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.74105 |
Area: | 534.552 |
Solvation: | -3.62276 |
Coulombic: | -33.3314 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 339.392 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.07 |
LogP (Chemaxon): | 2.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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