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Chemical ID: 4829826
Chemical ID:
4829826
Name [?]:
8-(p-tolyl)-5,8-diazabicyclo[4.3.0]nona-2,4,10-triene-7,9-dione
SMILES [?]:
Cc1ccc(cc1)N2C(=O)c3cccnc3C2=O
InChi [?]:
InChI=1/C14H10N2O2/c1-9-4-6-10(7-5-9)16-13(17)11-3-2-8-15-12(11)14(16)18/h2-8H,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,3,7,4,6,14,2,5,11,16,9,17,15,8,10,18/E:(4,5)(6,7)/rA:18nCCCCCCCNCOCCCCNCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;d17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10N2O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.83303 |
Area: | 401.049 |
Solvation: | -2.1932 |
Coulombic: | -32.5574 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 238.241 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.97 |
LogP (Chemaxon): | 1.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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