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Chemical ID: 7455698
Chemical ID:
7455698
Name [?]:
3-(4-fluorophenyl)-5-(4-nitrophenyl)-2,6,7,8,9-pentazabicyclo[4.3.0]nona-3,7,9-triene
SMILES [?]:
c1cc(ccc1C2C=C(Nc3n2nnn3)c4ccc(cc4)F)N(=O)=O
InChi [?]:
InChI=1/C16H11FN6O2/c17-12-5-1-10(2-6-12)14-9-15(22-16(18-14)19-20-21-22)11-3-7-13(8-4-11)23(24)25/h1-9,15H,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:17,21,1,5,18,20,2,4,8,16,6,19,3,9,7,11,22,10,15,14,13,12,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(24,25)/CRV:23.5/rA:25cCCCCCCCCCNCNNNNCCCCCCFNOO/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;s10;s7s11;s12;d13;d11s14;s9;s16;d17;s18;d19;d16s20;s19;s3;d23;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11FN6O2 |
All Atoms: | 36 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.6848 |
Area: | 519.13 |
Solvation: | -8.29344 |
Coulombic: | -34.7797 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 338.296 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.34 |
LogP (Chemaxon): | 2.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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