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Chemical ID: 4989162
Chemical ID:
4989162
Name [?]:
None
SMILES [?]:
Cc1cc2c(cc1C)N(c3c(c(nc(n3)N)O)C2(C)C)C
InChi [?]:
InChI=1/C16H20N4O/c1-8-6-10-11(7-9(8)2)20(5)13-12(16(10,3)4)14(21)19-15(17)18-13/h6-7H,1-5H3,(H3,17,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,8,19,20,21,3,6,2,7,4,5,11,10,12,14,18,16,15,13,9,17/E:(3,4)/rA:21nCCCCCCCCNCCCNCNNOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s12;d13;d10s14;s14;s12;s4s11;s18;s18;s9;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N4O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.12717 |
Area: | 449.343 |
Solvation: | -2.1064 |
Coulombic: | -51.8732 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 284.356 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 4.54 |
LogP (Chemaxon): | 4.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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