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Chemical ID: 6125020
Chemical ID:
6125020
Name [?]:
4-methyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,5,7-trien-2-one
SMILES [?]:
Cc1cc(=O)n2c(n1)nc[nH]2
InChi [?]:
InChI=1/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3H,1H3,(H,7,8,9)
InChi Info:
AuxInfo=1/1/N:1,3,10,2,4,7,9,11,8,6,5/rA:11nCCCCONCNNCN/rB:s1;d2;s3;d4;s4;s6;s2d7;s7;d9;s6s10;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H6N4O |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.03344 |
Area: | 292.698 |
Solvation: | -2.28401 |
Coulombic: | -32.4096 |
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: | -0.71 |
LogP (Chemaxon): | -0.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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