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Chemical ID: 7221456
Chemical ID:
7221456
Name [?]:
None
SMILES [?]:
Cc1cc(nn1Cc2nc3c4ccccc4ncn3n2)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H11N7O2/c1-9-6-13(21(22)23)18-19(9)7-12-16-14-10-4-2-3-5-11(10)15-8-20(14)17-12/h2-6,8H,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,12,15,3,7,18,2,11,16,8,4,10,17,9,20,5,6,19,21,22,23/E:(22,23)/CRV:21.5/rA:23nCCCCNNCCNCCCCCCCNCNNN+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s10;s11;d12;s13;d14;d11s15;s16;d17;s10s18;d8s19;s4;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11N7O2 |
All Atoms: | 34 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.154 |
Area: | 495.469 |
Solvation: | -8.23271 |
Coulombic: | -36.6324 |
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: | 1.9 |
LogP (Chemaxon): | 3.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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