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Chemical ID: 5667799
Chemical ID:
5667799
Name [?]:
4-methyl-1,5,7,8,9-pentazabicyclo[4.3.0]nona-3,5,8-trien-2-one
SMILES [?]:
Cc1cc(=O)n2c(n1)[nH]nn2
InChi [?]:
InChI=1/C5H5N5O/c1-3-2-4(11)10-5(6-3)7-8-9-10/h2H,1H3,(H,6,7,9)
InChi Info:
AuxInfo=1/1/N:1,3,2,4,7,8,9,10,11,6,5/rA:11nCCCCONCNNNN/rB:s1;d2;s3;d4;s4;s6;s2d7;s7;s9;s6d10;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C5H5N5O |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.09481 |
Area: | 291.558 |
Solvation: | -2.19413 |
Coulombic: | -25.0277 |
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: | -1.48 |
LogP (Chemaxon): | 0.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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