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Chemical ID: 5056648
Chemical ID:
5056648
Name [?]:
9-methyl-2,5,8,9-tetrazabicyclo[4.3.0]nona-1,3,5-trien-7-one
SMILES [?]:
Cn1c2c(c(=O)[nH]1)nccn2
InChi [?]:
InChI=1/C6H6N4O/c1-10-5-4(6(11)9-10)7-2-3-8-5/h2-3H,1H3,(H,9,11)
InChi Info:
AuxInfo=1/1/N:1,9,10,4,3,5,8,11,7,2,6/rA:11nCNCCCONNCCN/rB:s1;s2;s3;s4;d5;s2s5;d4;s8;d9;d3s10;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H6N4O |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.07284 |
Area: | 294.445 |
Solvation: | -2.28828 |
Coulombic: | -33.4144 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 150.138 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | -0.45 |
LogP (Chemaxon): | -0.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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