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Chemical ID: 7221607
Chemical ID:
7221607
Name [?]:
None
SMILES [?]:
Cc1c(cn(n1)Cc2nc3c4ccccc4ncn3n2)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H11N7O2/c1-9-12(21(22)23)6-19(17-9)7-13-16-14-10-4-2-3-5-11(10)15-8-20(14)18-13/h2-6,8H,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,12,15,4,7,18,2,11,16,3,8,10,17,9,6,20,5,19,21,22,23/E:(22,23)/CRV:21.5/rA:23nCCCCNNCCNCCCCCCCNCNNN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s10;s11;d12;s13;d14;d11s15;s16;d17;s10s18;d8s19;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11N7O2 |
All Atoms: | 34 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.9015 |
Area: | 495.543 |
Solvation: | -7.48707 |
Coulombic: | -34.6158 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 309.283 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.81 |
LogP (Chemaxon): | 2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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