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Chemical ID: 4515583
Chemical ID:
4515583
Name [?]:
9-methyl-2,4,5,7,9-pentazabicyclo[4.3.0]nona-1,3,5-trien-8-one
SMILES [?]:
Cn1c2c([nH]c1=O)nncn2
InChi [?]:
InChI=1/C5H5N5O/c1-10-4-3(8-5(10)11)9-7-2-6-4/h2H,1H3,(H,8,9,11)
InChi Info:
AuxInfo=1/1/N:1,10,4,3,6,11,9,5,8,2,7/rA:11nCNCCNCONNCN/rB:s1;s2;s3;s4;s2s5;d6;d4;s8;d9;d3s10;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C5H5N5O |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.31598 |
Area: | 289.345 |
Solvation: | -1.91766 |
Coulombic: | -38.9759 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 151.126 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | -0.58 |
LogP (Chemaxon): | -0.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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