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Chemical ID: 5061436
Chemical ID:
5061436
Name [?]:
4-methyl-8-phenyl-6,7,9-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene
SMILES [?]:
Cc1ccc2nc(nn2c1)c3ccccc3
InChi [?]:
InChI=1/C13H11N3/c1-10-7-8-12-14-13(15-16(12)9-10)11-5-3-2-4-6-11/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,12,16,3,4,10,2,11,5,7,6,8,9/E:(3,4)(5,6)/rA:16nCCCCCNCNNCCCCCCC/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s7;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11N3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.25767 |
Area: | 385.225 |
Solvation: | -1.37295 |
Coulombic: | -13.9601 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 209.247 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.56 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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