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Chemical ID: 5223654
Chemical ID:
5223654
Name [?]:
9-phenoxy-6,8,10-triazabicyclo[4.4.0]deca-2,4,8,10-tetraen-7-one
SMILES [?]:
c1ccc(cc1)Oc2nc3ccccn3c(=O)n2
InChi [?]:
InChI=1/C13H9N3O2/c17-13-15-12(18-10-6-2-1-3-7-10)14-11-8-4-5-9-16(11)13/h1-9H
InChi Info:
AuxInfo=1/0/N:1,2,6,12,13,3,5,11,14,4,10,8,16,9,18,15,17,7/E:(2,3)(6,7)/rA:18nCCCCCCOCNCCCCCNCON/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;s12;d13;s10s14;s15;d16;d8s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9N3O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.27741 |
Area: | 402.044 |
Solvation: | -1.77369 |
Coulombic: | -42.2865 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 239.23 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.85 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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