Chemical ID: 5285064

c1cc(ccc1C2C=C(Nc3n2nnn3)c4ccc(cc4)F)[N+](=O)[O-]
Chemical ID:
5285064
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:25cCCCCCCCCCNCNNNNCCCCCCFN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;s10;s7s11;s12;d13;d11s14;s9;s16;d17;s18;d19;d16s20;s19;s3;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H11FN6O2
All Atoms:25
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:18
Double:10
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:338.296
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.22
LogP (Chemaxon):2.87

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Descriptor Annotations

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