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Chemical ID: 5275779
Chemical ID:
5275779
Name [?]:
None
SMILES [?]:
c1ccc(cc1)n2c3c(cn2)c4nc(nn4cn3)c5ccco5
InChi [?]:
InChI=1/C16H10N6O/c1-2-5-11(6-3-1)22-15-12(9-18-22)16-19-14(13-7-4-8-23-13)20-21(16)10-17-15/h1-10H
InChi Info:
AuxInfo=1/0/N:1,2,6,21,3,5,20,22,10,17,4,9,19,14,8,12,18,11,13,15,16,7,23/E:(2,3)(5,6)/rA:23nCCCCCCNCCCNCNCNNCNCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s9;d12;s13;d14;s12s15;s16;s8d17;s14;d19;s20;d21;s19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10N6O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.13112 |
Area: | 486.863 |
Solvation: | -3.04045 |
Coulombic: | -30.9621 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 302.29 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.16 |
LogP (Chemaxon): | 2.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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