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Chemical ID: 7221478
Chemical ID:
7221478
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3nc(nn3cn2)CCn4ccc(n4)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H11N7O2/c22-21(23)13-6-8-19(18-13)7-5-12-16-14-10-3-1-2-4-11(10)15-9-20(14)17-12/h1-4,6,8-9H,5,7H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,14,18,15,17,12,5,4,9,19,7,13,8,10,20,16,11,21,22,23/E:(22,23)/CRV:21.5/rA:23nCCCCCCCNCNNCNCCNCCCNN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s11;s4d12;s9;s14;s15;s16;d17;s18;s16d19;s19;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11N7O2 |
All Atoms: | 34 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.31006 |
Area: | 509.569 |
Solvation: | -8.42915 |
Coulombic: | -35.9594 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 309.283 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.82 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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