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Chemical ID: 4785212
Chemical ID:
4785212
Name [?]:
2,9-dimethyl-8-oxa-3,4,7-triazabicyclo[4.3.0]nona-2,6,9-trien-5-one
SMILES [?]:
Cc1c2c(onc2c(=O)[nH]n1)C
InChi [?]:
InChI=1/C7H7N3O2/c1-3-5-4(2)12-10-6(5)7(11)9-8-3/h1-2H3,(H,9,11)
InChi Info:
AuxInfo=1/1/N:1,12,2,4,3,7,8,11,10,6,9,5/rA:12nCCCCONCCONNC/rB:s1;s2;d3;s4;s5;s3d6;s7;d8;s8;d2s10;s4;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H7N3O2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.10021 |
Area: | 309.786 |
Solvation: | -2.64445 |
Coulombic: | -22.5629 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 165.15 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 0.91 |
LogP (Chemaxon): | -0.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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