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Chemical ID: 7221545
Chemical ID:
7221545
Name [?]:
None
SMILES [?]:
CC(c1nc2c3ccccc3ncn2n1)n4cc(cn4)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H11N7O2/c1-9(19-7-10(6-16-19)21(22)23)13-17-14-11-4-2-3-5-12(11)15-8-20(14)18-13/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,8,9,7,10,19,17,13,2,18,6,11,3,5,12,20,4,15,16,14,21,22,23/E:(22,23)/CRV:21.5/rA:23cCCCNCCCCCCCNCNNNCCCNN+OO-/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s11;d12;s5s13;d3s14;s2;s16;d17;s18;s16d19;s18;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11N7O2 |
All Atoms: | 34 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.91371 |
Area: | 495.151 |
Solvation: | -7.46505 |
Coulombic: | -34.8845 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 309.283 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.19 |
LogP (Chemaxon): | 2.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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