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Chemical ID: 5731639
Chemical ID:
5731639
Name [?]:
2-(4-nitrophenyl)-4-phenyl-1,5,7,8,9-pentazabicyclo[4.3.0]nona-3,6,8-triene
SMILES [?]:
c1ccc(cc1)C2=CC(n3c(nnn3)N2)c4ccc(cc4)N(=O)=O
InChi [?]:
InChI=1/C16H12N6O2/c23-22(24)13-8-6-12(7-9-13)15-10-14(11-4-2-1-3-5-11)17-16-18-19-20-21(15)16/h1-10,15H,(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,17,21,18,20,8,4,16,19,7,9,11,15,12,13,14,10,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(23,24)/CRV:22.5/rA:24cCCCCCCCCCNCNNNNCCCCCCNOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s10;d11;s12;s10d13;s7s11;s9;s16;d17;s18;d19;d16s20;s19;d22;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12N6O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.59624 |
Area: | 512.914 |
Solvation: | -7.2266 |
Coulombic: | -32.1365 |
Bond Count [?]
All: | 27 |
Single: | 16 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 320.306 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.18 |
LogP (Chemaxon): | 2.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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