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Chemical ID: 4638009
Chemical ID:
4638009
Name [?]:
2,5-diazabicyclo[5.4.0]undeca-8,10,12-triene-3,6-dione
SMILES [?]:
c1ccc2c(c1)C(=O)NCC(=O)N2
InChi [?]:
InChI=1/C9H8N2O2/c12-8-5-10-9(13)6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,13)(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,10,5,4,11,7,9,13,12,8/rA:13nCCCCCCCONCCON/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s4s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8N2O2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.5091 |
Area: | 320.12 |
Solvation: | -2.49391 |
Coulombic: | -42.2953 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 176.172 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 0.14 |
LogP (Chemaxon): | 0.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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