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Chemical ID: 5209477
Chemical ID:
5209477
Name [?]:
methyl 5-oxo-4,6,8-triazabicyclo[4.3.0]nona-7,9-diene-3-carboxylate
SMILES [?]:
COC(=O)C1Cc2cncn2C(=O)N1
InChi [?]:
InChI=1/C8H9N3O3/c1-14-7(12)6-2-5-3-9-4-11(5)8(13)10-6/h3-4,6H,2H2,1H3,(H,10,13)
InChi Info:
AuxInfo=1/1/N:1,6,8,10,7,5,3,12,9,14,11,4,13,2/rA:14cCOCOCCCCNCNCON/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;s7s10;s11;d12;s5s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H9N3O3 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.58263 |
Area: | 350.905 |
Solvation: | -3.18999 |
Coulombic: | -50.938 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 195.175 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | -1.37 |
LogP (Chemaxon): | -1.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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