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Chemical ID: 7221440
Chemical ID:
7221440
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3nc(nn3cn2)c4ccccc4[N+](=O)[O-]
InChi [?]:
InChI=1/C15H9N5O2/c21-20(22)13-8-4-2-6-11(13)14-17-15-10-5-1-3-7-12(10)16-9-19(15)18-14/h1-9H
InChi Info:
AuxInfo=1/0/N:1,16,2,17,6,15,3,18,12,5,14,4,19,9,7,13,8,10,11,20,21,22/E:(21,22)/CRV:20.5/rA:22nCCCCCCCNCNNCNCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s11;s4d12;s9;s14;d15;s16;d17;d14s18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H9N5O2 |
All Atoms: | 31 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.90844 |
Area: | 457.183 |
Solvation: | -7.52113 |
Coulombic: | -29.1162 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 291.264 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.0 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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