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Chemical ID: 5749438
Chemical ID:
5749438
Name [?]:
2-(4-nitrophenyl)-4-(p-tolyl)-1,5,7,8,9-pentazabicyclo[4.3.0]nona-3,6,8-triene
SMILES [?]:
Cc1ccc(cc1)C2=CC(n3c(nnn3)N2)c4ccc(cc4)N(=O)=O
InChi [?]:
InChI=1/C17H14N6O2/c1-11-2-4-12(5-3-11)15-10-16(22-17(18-15)19-20-21-22)13-6-8-14(9-7-13)23(24)25/h2-10,16H,1H3,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,18,22,19,21,9,2,5,17,20,8,10,12,16,13,14,15,11,23,24,25/E:(2,3)(4,5)(6,7)(8,9)(24,25)/CRV:23.5/rA:25cCCCCCCCCCCNCNNNNCCCCCCNOO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s11;d12;s13;s11d14;s8s12;s10;s17;d18;s19;d20;d17s21;s20;d23;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N6O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.15161 |
Area: | 532.829 |
Solvation: | -7.16913 |
Coulombic: | -31.8915 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 334.332 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.62 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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