Chemical ID: 5731639

c1ccc(cc1)C2=CC(n3c(nnn3)N2)c4ccc(cc4)N(=O)=O
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue