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Chemical ID: 7221900
Chemical ID:
7221900
Name [?]:
None
SMILES [?]:
Cc1ccccc1OCc2nc3c4ccccc4ncn3n2
InChi [?]:
InChI=1/C17H14N4O/c1-12-6-2-5-9-15(12)22-10-16-19-17-13-7-3-4-8-14(13)18-11-21(17)20-16/h2-9,11H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,15,16,5,3,14,17,6,9,20,2,13,18,7,10,12,19,11,22,21,8/rA:22nCCCCCCCOCCNCCCCCCCNCNN/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;s13;d14;s15;d16;d13s17;s18;d19;s12s20;d10s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N4O |
All Atoms: | 36 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.3275 |
Area: | 488.981 |
Solvation: | -2.89702 |
Coulombic: | -26.7635 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 290.319 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.14 |
LogP (Chemaxon): | 4.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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